MMsINC Database Search


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MMsINC code: MMs00591166

Type: Neutral
Formula: C₁₉H₂₂ClNO₂

SMILES:

Clc1cc(NC(=O)COc2cc(C)c(cc2)C(C)C)ccc1C

InChI:

InChI=1/C19H22ClNO2/c1-12(2)17-8-7-16(9-14(17)4)23-11-19(22)21-15-6-5-13(3)18(20)10-15/h5-10,12H,11H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0344 kcal/mol

Physical Properties
Molecular Weight: 331.843 g/mol	logS: -6.30473	SlogP: 5.09774	Reactive groups: 0

Topological Properties
Globularity: 0.0240699	Sterimol/B1: 3.50875	Sterimol/B2: 3.57318	Sterimol/B3: 4.04515
Sterimol/B4: 4.77736	Sterimol/L: 19.2248

Surface and Volume Properties
Accessible surface: 620.702	Positive charged surface: 356.329	Negative charged surface: 264.373	Volume: 325.625
Hydrophobic surface: 524.959	Hydrophilic surface: 95.743

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.