MMsINC Database Search


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MMsINC code: MMs00582390

Type: Neutral
Formula: C₁₇H₁₇ClN₂O

SMILES:

Clc1cc(NC(=O)N2CCCCc3c2cccc3)ccc1

InChI:

InChI=1/C17H17ClN2O/c18-14-8-5-9-15(12-14)19-17(21)20-11-4-3-7-13-6-1-2-10-16(13)20/h1-2,5-6,8-10,12H,3-4,7,11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8888 kcal/mol

Physical Properties
Molecular Weight: 300.789 g/mol	logS: -4.46776	SlogP: 4.71477	Reactive groups: 0

Topological Properties
Globularity: 0.144542	Sterimol/B1: 2.40251	Sterimol/B2: 3.30368	Sterimol/B3: 4.13301
Sterimol/B4: 7.79753	Sterimol/L: 13.377

Surface and Volume Properties
Accessible surface: 516.539	Positive charged surface: 288.453	Negative charged surface: 228.086	Volume: 285.75
Hydrophobic surface: 495.871	Hydrophilic surface: 20.668

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.