MMsINC Database Search


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MMsINC code: MMs02215527

Type: Neutral
Formula: C₁₆H₁₇ClN₂O

SMILES:

Clc1cc(NC(=O)N(Cc2ccccc2)CC)ccc1

InChI:

InChI=1/C16H17ClN2O/c1-2-19(12-13-7-4-3-5-8-13)16(20)18-15-10-6-9-14(17)11-15/h3-11H,2,12H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6778 kcal/mol

Physical Properties
Molecular Weight: 288.778 g/mol	logS: -4.1516	SlogP: 4.6604	Reactive groups: 0

Topological Properties
Globularity: 0.130266	Sterimol/B1: 2.34552	Sterimol/B2: 4.13773	Sterimol/B3: 4.316
Sterimol/B4: 8.62629	Sterimol/L: 14.4798

Surface and Volume Properties
Accessible surface: 530.988	Positive charged surface: 285.529	Negative charged surface: 245.459	Volume: 280.625
Hydrophobic surface: 482.059	Hydrophilic surface: 48.929

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.