MMsINC Database Search


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

MMsINC code: MMs01314946

Type: Neutral
Formula: C₂₃H₂₆N₂O₃

SMILES:

O=C1N(CCN(C(=O)CCCC)c2ccc(cc2C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C23H26N2O3/c1-4-5-10-21(26)24(20-12-11-16(2)15-17(20)3)13-14-25-22(27)18-8-6-7-9-19(18)23(25)28/h6-9,11-12,15H,4-5,10,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9505 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -5.69913	SlogP: 4.12284	Reactive groups: 0

Topological Properties
Globularity: 0.0788489	Sterimol/B1: 2.04872	Sterimol/B2: 3.68394	Sterimol/B3: 4.92726
Sterimol/B4: 11.1414	Sterimol/L: 17.8109

Surface and Volume Properties
Accessible surface: 684.29	Positive charged surface: 427.696	Negative charged surface: 256.595	Volume: 381.25
Hydrophobic surface: 568.13	Hydrophilic surface: 116.16

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.