MMsINC Database Search


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MMsINC code: MMs00134894

Type: Neutral
Formula: C₁₄H₁₃ClN₂O

SMILES:

Clc1ccc(cc1)CC(=O)NCc1ncccc1

InChI:

InChI=1/C14H13ClN2O/c15-12-6-4-11(5-7-12)9-14(18)17-10-13-3-1-2-8-16-13/h1-8H,9-10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8437 kcal/mol

Physical Properties
Molecular Weight: 260.724 g/mol	logS: -2.98945	SlogP: 2.86027	Reactive groups: 0

Topological Properties
Globularity: 0.0398818	Sterimol/B1: 2.63013	Sterimol/B2: 3.08891	Sterimol/B3: 3.36644
Sterimol/B4: 4.84356	Sterimol/L: 17.3944

Surface and Volume Properties
Accessible surface: 507.442	Positive charged surface: 290.75	Negative charged surface: 216.692	Volume: 246.375
Hydrophobic surface: 444.662	Hydrophilic surface: 62.78

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.