MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

CHEMBRIDGE-ZINC04820168

MMsINC code: MMs00792350

Type: Neutral
Formula: C₂₃H₂₆N₂O₄

SMILES:

O(C)c1cc(ccc1)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C23H26N2O4/c1-15-8-10-16(11-9-15)21(26)19-20(17-6-5-7-18(14-17)29-4)25(13-12-24(2)3)23(28)22(19)27/h5-11,14,19-20H,12-13H2,1-4H3/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9788 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.471 g/mol	logS: -4.18313	SlogP: 2.61222	Reactive groups: 0

Topological Properties
Globularity: 0.125443	Sterimol/B1: 3.3275	Sterimol/B2: 4.90123	Sterimol/B3: 4.94296
Sterimol/B4: 8.32512	Sterimol/L: 17.2616

Surface and Volume Properties
Accessible surface: 688.09	Positive charged surface: 460.555	Negative charged surface: 227.534	Volume: 386.75
Hydrophobic surface: 578.529	Hydrophilic surface: 109.561

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00792355 CHEMBRIDGE-ZINC04820168	MMs00792352 CHEMBRIDGE-ZINC04820168	MMs00792357 CHEMBRIDGE-ZINC04820168
MMs00792354 CHEMBRIDGE-ZINC04820168	MMs00792351 CHEMBRIDGE-ZINC04820168	MMs00792353 CHEMBRIDGE-ZINC04820168
MMs00792356 CHEMBRIDGE-ZINC04820168