MMsINC Database Search


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MMsINC code: MMs01523293

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO

SMILES:

Clc1cc(ccc1Cl)CC(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C18H17Cl2NO/c19-15-9-8-12(10-16(15)20)11-18(22)21-17-7-3-5-13-4-1-2-6-14(13)17/h1-2,4,6,8-10,17H,3,5,7,11H2,(H,21,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7922 kcal/mol

Physical Properties
Molecular Weight: 334.246 g/mol	logS: -5.72982	SlogP: 4.82514	Reactive groups: 0

Topological Properties
Globularity: 0.0567279	Sterimol/B1: 2.50743	Sterimol/B2: 3.52497	Sterimol/B3: 3.6345
Sterimol/B4: 7.53846	Sterimol/L: 15.8184

Surface and Volume Properties
Accessible surface: 563.286	Positive charged surface: 288.44	Negative charged surface: 274.846	Volume: 306
Hydrophobic surface: 531.045	Hydrophilic surface: 32.241

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.