MMsINC Database Search


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MMsINC code: MMs00530045

Type: Neutral
Formula: C₁₉H₂₂ClNO₂

SMILES:

Clc1ccccc1OCCNC(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C19H22ClNO2/c1-19(2,3)15-10-8-14(9-11-15)18(22)21-12-13-23-17-7-5-4-6-16(17)20/h4-11H,12-13H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9501 kcal/mol

Physical Properties
Molecular Weight: 331.843 g/mol	logS: -6.1296	SlogP: 4.4463	Reactive groups: 0

Topological Properties
Globularity: 0.0496589	Sterimol/B1: 3.36387	Sterimol/B2: 3.68755	Sterimol/B3: 4.8248
Sterimol/B4: 6.06783	Sterimol/L: 17.3557

Surface and Volume Properties
Accessible surface: 615.522	Positive charged surface: 351.544	Negative charged surface: 263.978	Volume: 329.5
Hydrophobic surface: 522.921	Hydrophilic surface: 92.601

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.