MMsINC Database Search


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MMsINC code: MMs00487430

Type: Neutral
Formula: C₁₈H₁₇ClN₂O

SMILES:

Clc1ccc(cc1)C(=O)NCCc1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H17ClN2O/c1-12-15(16-4-2-3-5-17(16)21-12)10-11-20-18(22)13-6-8-14(19)9-7-13/h2-9,21H,10-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9223 kcal/mol

Physical Properties
Molecular Weight: 312.8 g/mol	logS: -4.69796	SlogP: 4.10219	Reactive groups: 0

Topological Properties
Globularity: 0.0615015	Sterimol/B1: 2.09396	Sterimol/B2: 3.77122	Sterimol/B3: 3.98327
Sterimol/B4: 8.30578	Sterimol/L: 18.1369

Surface and Volume Properties
Accessible surface: 569.361	Positive charged surface: 292.515	Negative charged surface: 271.851	Volume: 301.125
Hydrophobic surface: 498.108	Hydrophilic surface: 71.253

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.