MMsINC Database Search


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MMsINC code: MMs00697541

Type: Neutral
Formula: C₂₀H₂₄ClNO₂

SMILES:

Clc1c(cc(OCCCC(=O)NC(C)c2ccccc2)cc1C)C

InChI:

InChI=1/C20H24ClNO2/c1-14-12-18(13-15(2)20(14)21)24-11-7-10-19(23)22-16(3)17-8-5-4-6-9-17/h4-6,8-9,12-13,16H,7,10-11H2,1-3H3,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8806 kcal/mol

Physical Properties
Molecular Weight: 345.87 g/mol	logS: -4.84186	SlogP: 5.08874	Reactive groups: 0

Topological Properties
Globularity: 0.0279522	Sterimol/B1: 2.48668	Sterimol/B2: 3.07962	Sterimol/B3: 4.33767
Sterimol/B4: 6.50635	Sterimol/L: 20.2089

Surface and Volume Properties
Accessible surface: 658.379	Positive charged surface: 392.943	Negative charged surface: 265.436	Volume: 346.75
Hydrophobic surface: 596.462	Hydrophilic surface: 61.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.