MMsINC Database Search


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MMsINC code: MMs00633660

Type: Neutral
Formula: C₁₉H₂₂ClNO₂

SMILES:

Clc1cc(NC(=O)COc2ccccc2C(CC)C)ccc1C

InChI:

InChI=1/C19H22ClNO2/c1-4-13(2)16-7-5-6-8-18(16)23-12-19(22)21-15-10-9-14(3)17(20)11-15/h5-11,13H,4,12H2,1-3H3,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6855 kcal/mol

Physical Properties
Molecular Weight: 331.843 g/mol	logS: -6.03258	SlogP: 5.17942	Reactive groups: 0

Topological Properties
Globularity: 0.0371044	Sterimol/B1: 2.02884	Sterimol/B2: 2.59621	Sterimol/B3: 4.60148
Sterimol/B4: 9.00939	Sterimol/L: 16.7994

Surface and Volume Properties
Accessible surface: 619.66	Positive charged surface: 361.145	Negative charged surface: 258.515	Volume: 328
Hydrophobic surface: 528.424	Hydrophilic surface: 91.236

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.