MMsINC Database Search


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MMsINC code: MMs00585601

Type: Neutral
Formula: C₁₆H₁₇ClN₂O

SMILES:

Clc1ccc(NC(=O)Nc2c(cc(cc2C)C)C)cc1

InChI:

InChI=1/C16H17ClN2O/c1-10-8-11(2)15(12(3)9-10)19-16(20)18-14-6-4-13(17)5-7-14/h4-9H,1-3H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.588 kcal/mol

Physical Properties
Molecular Weight: 288.778 g/mol	logS: -4.7812	SlogP: 4.90926	Reactive groups: 0

Topological Properties
Globularity: 0.0975242	Sterimol/B1: 2.96756	Sterimol/B2: 3.44323	Sterimol/B3: 4.22559
Sterimol/B4: 5.87841	Sterimol/L: 16.5497

Surface and Volume Properties
Accessible surface: 537.138	Positive charged surface: 293.185	Negative charged surface: 243.953	Volume: 278.25
Hydrophobic surface: 496.802	Hydrophilic surface: 40.336

Pharmacophoric Properties
Hydrogen bond donors: 2	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.