MMsINC Database Search


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MMsINC code: MMs01280902

Type: Tautomer
Formula: C₁₉H₂₂ClN₃O₃

SMILES:

Clc1ccccc1NC(=O)CN(CC(=O)c1[nH]c(C)c(C(=O)C)c1C)C

InChI:

InChI=1/C19H22ClN3O3/c1-11-18(13(3)24)12(2)21-19(11)16(25)9-23(4)10-17(26)22-15-8-6-5-7-14(15)20/h5-8,21H,9-10H2,1-4H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.887 kcal/mol

Physical Properties
Molecular Weight: 375.856 g/mol	logS: -3.70067	SlogP: 3.24074	Reactive groups: 0

Topological Properties
Globularity: 0.0280894	Sterimol/B1: 1.969	Sterimol/B2: 3.22289	Sterimol/B3: 4.09794
Sterimol/B4: 7.08317	Sterimol/L: 19.8917

Surface and Volume Properties
Accessible surface: 651.564	Positive charged surface: 384.218	Negative charged surface: 267.345	Volume: 354
Hydrophobic surface: 541.806	Hydrophilic surface: 109.758

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

Parent related molecule:

MMs01280901
ENAMINE-ZINC02658998