MMsINC Database Search


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MMsINC code: MMs00108633

Type: Neutral
Formula: C₁₇H₁₅ClN₂O

SMILES:

Clc1cc(ccc1)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0535 kcal/mol

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

Topological Properties
Globularity: 0.0642191	Sterimol/B1: 2.52418	Sterimol/B2: 4.35942	Sterimol/B3: 4.37736
Sterimol/B4: 6.74965	Sterimol/L: 16.9279

Surface and Volume Properties
Accessible surface: 549.094	Positive charged surface: 276.277	Negative charged surface: 268.098	Volume: 283.75
Hydrophobic surface: 458.23	Hydrophilic surface: 90.864

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.