MMsINC Database Search


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

MMsINC code: MMs00909098

Type: Neutral
Formula: C₂₁H₂₄N₂O₅

SMILES:

O1CC(=O)N(c2cc(ccc12)C)C(C(=O)NCc1ccc(OC)cc1OC)C

InChI:

InChI=1/C21H24N2O5/c1-13-5-8-18-17(9-13)23(20(24)12-28-18)14(2)21(25)22-11-15-6-7-16(26-3)10-19(15)27-4/h5-10,14H,11-12H2,1-4H3,(H,22,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.989 kcal/mol

Physical Properties
Molecular Weight: 384.432 g/mol	logS: -4.52256	SlogP: 2.70892	Reactive groups: 0

Topological Properties
Globularity: 0.066701	Sterimol/B1: 2.20968	Sterimol/B2: 2.94528	Sterimol/B3: 4.84426
Sterimol/B4: 8.4448	Sterimol/L: 18.5822

Surface and Volume Properties
Accessible surface: 671.94	Positive charged surface: 477.848	Negative charged surface: 194.092	Volume: 367.125
Hydrophobic surface: 572.325	Hydrophilic surface: 99.615

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.