MMsINC Database Search


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MMsINC code: MMs01121368

Type: Neutral
Formula: C₂₀H₁₈ClNO₂

SMILES:

Clc1cc(ccc1)C(=O)N(Cc1occc1)CCc1ccccc1

InChI:

InChI=1/C20H18ClNO2/c21-18-9-4-8-17(14-18)20(23)22(15-19-10-5-13-24-19)12-11-16-6-2-1-3-7-16/h1-10,13-14H,11-12,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.461 kcal/mol

Physical Properties
Molecular Weight: 339.822 g/mol	logS: -5.50815	SlogP: 5.08447	Reactive groups: 0

Topological Properties
Globularity: 0.105953	Sterimol/B1: 2.82938	Sterimol/B2: 3.37462	Sterimol/B3: 4.39536
Sterimol/B4: 8.7699	Sterimol/L: 14.4916

Surface and Volume Properties
Accessible surface: 564.187	Positive charged surface: 274.636	Negative charged surface: 289.551	Volume: 326.125
Hydrophobic surface: 526.467	Hydrophilic surface: 37.72

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.