MMsINC Database Search


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MMsINC code: MMs00269669

Type: Neutral
Formula: C₁₈H₁₇ClN₂O

SMILES:

Clc1cc(ccc1)C(=O)NCCc1c2cc(ccc2[nH]c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7578 kcal/mol

Physical Properties
Molecular Weight: 312.8 g/mol	logS: -4.85849	SlogP: 4.10219	Reactive groups: 0

Topological Properties
Globularity: 0.0626182	Sterimol/B1: 1.969	Sterimol/B2: 4.21445	Sterimol/B3: 4.70141
Sterimol/B4: 8.1334	Sterimol/L: 16.905

Surface and Volume Properties
Accessible surface: 580.647	Positive charged surface: 304.699	Negative charged surface: 271.451	Volume: 299.625
Hydrophobic surface: 488.569	Hydrophilic surface: 92.078

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.