MMsINC Database Search


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MMsINC code: MMs01709969

Type: Neutral
Formula: C₁₉H₂₂ClNO

SMILES:

Clc1ccccc1CC(=O)NCCc1ccc(cc1)C(C)C

InChI:

InChI=1/C19H22ClNO/c1-14(2)16-9-7-15(8-10-16)11-12-21-19(22)13-17-5-3-4-6-18(17)20/h3-10,14H,11-13H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6857 kcal/mol

Physical Properties
Molecular Weight: 315.844 g/mol	logS: -5.6605	SlogP: 4.36474	Reactive groups: 0

Topological Properties
Globularity: 0.0577001	Sterimol/B1: 3.32514	Sterimol/B2: 3.98519	Sterimol/B3: 4.23007
Sterimol/B4: 4.97608	Sterimol/L: 18.8709

Surface and Volume Properties
Accessible surface: 603.049	Positive charged surface: 361.556	Negative charged surface: 241.492	Volume: 321.75
Hydrophobic surface: 524.145	Hydrophilic surface: 78.904

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