MMsINC Database Search


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MMsINC code: MMs00859006

Type: Neutral
Formula: C₁₇H₁₅ClN₂O

SMILES:

Clc1ccccc1C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H15ClN2O/c18-15-7-3-1-6-14(15)17(21)19-10-9-12-11-20-16-8-4-2-5-13(12)16/h1-8,11,20H,9-10H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.358 kcal/mol

Physical Properties
Molecular Weight: 298.773 g/mol	logS: -4.38457	SlogP: 3.79377	Reactive groups: 0

Topological Properties
Globularity: 0.0646068	Sterimol/B1: 2.51987	Sterimol/B2: 3.25804	Sterimol/B3: 5.47054
Sterimol/B4: 6.74319	Sterimol/L: 16.9122

Surface and Volume Properties
Accessible surface: 540.037	Positive charged surface: 283.943	Negative charged surface: 251.374	Volume: 283.125
Hydrophobic surface: 459.171	Hydrophilic surface: 80.866

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