MMsINC Database Search


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MMsINC code: MMs01084377

Type: Neutral
Formula: C₁₈H₁₇ClN₂O

SMILES:

Clc1ccc(NC(=O)CCCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C18H17ClN2O/c19-14-8-10-15(11-9-14)21-18(22)7-3-4-13-12-20-17-6-2-1-5-16(13)17/h1-2,5-6,8-12,20H,3-4,7H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9839 kcal/mol

Physical Properties
Molecular Weight: 312.8 g/mol	logS: -4.52422	SlogP: 4.78267	Reactive groups: 0

Topological Properties
Globularity: 0.0809242	Sterimol/B1: 2.36729	Sterimol/B2: 2.69867	Sterimol/B3: 5.14867
Sterimol/B4: 6.58097	Sterimol/L: 17.9443

Surface and Volume Properties
Accessible surface: 582.186	Positive charged surface: 314.182	Negative charged surface: 263.034	Volume: 301.25
Hydrophobic surface: 491.757	Hydrophilic surface: 90.429

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.