MMsINC Database Search


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MMsINC code: MMs02837477

Type: Neutral
Formula: C₁₉H₂₀ClNO₂

SMILES:

Clc1ccc(NC(=O)\C=C\c2ccccc2OCCCC)cc1

InChI:

InChI=1/C19H20ClNO2/c1-2-3-14-23-18-7-5-4-6-15(18)8-13-19(22)21-17-11-9-16(20)10-12-17/h4-13H,2-3,14H2,1H3,(H,21,22)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9725 kcal/mol

Physical Properties
Molecular Weight: 329.827 g/mol	logS: -5.68956	SlogP: 5.1708	Reactive groups: 0

Topological Properties
Globularity: 0.0150306	Sterimol/B1: 1.969	Sterimol/B2: 2.61082	Sterimol/B3: 2.90764
Sterimol/B4: 10.3388	Sterimol/L: 18.4686

Surface and Volume Properties
Accessible surface: 632.559	Positive charged surface: 352.544	Negative charged surface: 280.015	Volume: 325.375
Hydrophobic surface: 561.883	Hydrophilic surface: 70.676

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.