MMsINC Database Search


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MMsINC code: MMs00707214

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂

SMILES:

Clc1ccccc1OCC(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H16ClN3O2/c22-16-5-1-4-8-19(16)27-13-20(26)23-15-11-9-14(10-12-15)21-24-17-6-2-3-7-18(17)25-21/h1-12H,13H2,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9834 kcal/mol

Physical Properties
Molecular Weight: 377.831 g/mol	logS: -7.27134	SlogP: 4.9008	Reactive groups: 0

Topological Properties
Globularity: 0.00708812	Sterimol/B1: 2.90558	Sterimol/B2: 2.93938	Sterimol/B3: 4.62324
Sterimol/B4: 4.94182	Sterimol/L: 22.3304

Surface and Volume Properties
Accessible surface: 653.866	Positive charged surface: 341.398	Negative charged surface: 312.468	Volume: 345.75
Hydrophobic surface: 569.844	Hydrophilic surface: 84.022

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules: no related molecules available.