MMsINC Database Search


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MMsINC code: MMs00334010

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₄

SMILES:

Clc1cc(NC(=O)c2occc2)ccc1N1CCN(CC1)C(=O)c1occc1

InChI:

InChI=1/C20H18ClN3O4/c21-15-13-14(22-19(25)17-3-1-11-27-17)5-6-16(15)23-7-9-24(10-8-23)20(26)18-4-2-12-28-18/h1-6,11-13H,7-10H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.45 kcal/mol

Physical Properties
Molecular Weight: 399.834 g/mol	logS: -5.50303	SlogP: 3.7407	Reactive groups: 0

Topological Properties
Globularity: 0.0592331	Sterimol/B1: 2.65775	Sterimol/B2: 3.92245	Sterimol/B3: 4.62909
Sterimol/B4: 6.82857	Sterimol/L: 20.6965

Surface and Volume Properties
Accessible surface: 644.779	Positive charged surface: 351.848	Negative charged surface: 292.93	Volume: 356.125
Hydrophobic surface: 546.653	Hydrophilic surface: 98.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.