MMsINC Database Search


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MMsINC code: MMs02282222

Type: Neutral
Formula: C₁₆H₁₇ClN₂O

SMILES:

Clc1cc(NC(=O)N(CC)c2ccccc2C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9822 kcal/mol

Physical Properties
Molecular Weight: 288.778 g/mol	logS: -4.36803	SlogP: 4.70682	Reactive groups: 0

Topological Properties
Globularity: 0.134825	Sterimol/B1: 2.4398	Sterimol/B2: 3.29388	Sterimol/B3: 4.72648
Sterimol/B4: 7.28588	Sterimol/L: 15.089

Surface and Volume Properties
Accessible surface: 516.058	Positive charged surface: 266.162	Negative charged surface: 249.896	Volume: 280.75
Hydrophobic surface: 474.895	Hydrophilic surface: 41.163

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.