MMsINC Database Search


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MMsINC code: MMs03676468

Type: Neutral
Formula: C₁₅H₁₅ClN₂O

SMILES:

Clc1ncccc1C(=O)NCCCc1ccccc1

InChI:

InChI=1/C15H15ClN2O/c16-14-13(9-5-10-17-14)15(19)18-11-4-8-12-6-2-1-3-7-12/h1-3,5-7,9-10H,4,8,11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1731 kcal/mol

Physical Properties
Molecular Weight: 274.751 g/mol	logS: -3.34956	SlogP: 3.09757	Reactive groups: 0

Topological Properties
Globularity: 0.0505713	Sterimol/B1: 3.26524	Sterimol/B2: 3.61709	Sterimol/B3: 3.61983
Sterimol/B4: 5.79609	Sterimol/L: 16.6418

Surface and Volume Properties
Accessible surface: 521.809	Positive charged surface: 295.242	Negative charged surface: 226.567	Volume: 261.875
Hydrophobic surface: 464.059	Hydrophilic surface: 57.75

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.