MMsINC Database Search


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MMsINC code: MMs01038327

Type: Neutral
Formula: C₂₀H₁₈ClNO₂

SMILES:

Clc1cc(ccc1)CN(C(=O)c1ccc(cc1)C)Cc1occc1

InChI:

InChI=1/C20H18ClNO2/c1-15-7-9-17(10-8-15)20(23)22(14-19-6-3-11-24-19)13-16-4-2-5-18(21)12-16/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8335 kcal/mol

Physical Properties
Molecular Weight: 339.822 g/mol	logS: -5.9206	SlogP: 5.61682	Reactive groups: 0

Topological Properties
Globularity: 0.10235	Sterimol/B1: 3.15568	Sterimol/B2: 4.25596	Sterimol/B3: 4.78078
Sterimol/B4: 8.94413	Sterimol/L: 14.369

Surface and Volume Properties
Accessible surface: 580.775	Positive charged surface: 278.62	Negative charged surface: 302.154	Volume: 325
Hydrophobic surface: 539.184	Hydrophilic surface: 41.591

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.