MMsINC Database Search


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MMsINC code: MMs00592307

Type: Neutral
Formula: C₁₉H₂₂ClNO₂

SMILES:

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

InChI:

InChI=1/C19H22ClNO2/c1-12-10-17(11-13(2)18(12)20)23-15(4)19(22)21-14(3)16-8-6-5-7-9-16/h5-11,14-15H,1-4H3,(H,21,22)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9906 kcal/mol

Physical Properties
Molecular Weight: 331.843 g/mol	logS: -5.08538	SlogP: 4.69704	Reactive groups: 0

Topological Properties
Globularity: 0.0527144	Sterimol/B1: 2.06729	Sterimol/B2: 3.33647	Sterimol/B3: 4.65888
Sterimol/B4: 6.78837	Sterimol/L: 17.8903

Surface and Volume Properties
Accessible surface: 608.652	Positive charged surface: 339.33	Negative charged surface: 269.322	Volume: 327.875
Hydrophobic surface: 531.167	Hydrophilic surface: 77.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.