MMsINC Database Search


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MMsINC code: MMs03157958

Type: Neutral
Formula: C₁₅H₁₇ClN₂O

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)N1CCCCCC1

InChI:

InChI=1/C15H17ClN2O/c16-12-5-6-13-11(9-12)10-14(17-13)15(19)18-7-3-1-2-4-8-18/h5-6,9-10,17H,1-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5043 kcal/mol

Physical Properties
Molecular Weight: 276.767 g/mol	logS: -3.55805	SlogP: 3.8375	Reactive groups: 0

Topological Properties
Globularity: 0.0800593	Sterimol/B1: 3.08953	Sterimol/B2: 3.24697	Sterimol/B3: 3.69585
Sterimol/B4: 5.31038	Sterimol/L: 15.0423

Surface and Volume Properties
Accessible surface: 487.424	Positive charged surface: 276.039	Negative charged surface: 205.625	Volume: 259.25
Hydrophobic surface: 447.465	Hydrophilic surface: 39.959

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.