MMsINC Database Search


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MMsINC code: MMs01388656

Type: Neutral
Formula: C₁₃H₁₇ClN₂O

SMILES:

Clc1ncc(cc1)C(=O)NC1CCC(CC1)C

InChI:

InChI=1/C13H17ClN2O/c1-9-2-5-11(6-3-9)16-13(17)10-4-7-12(14)15-8-10/h4,7-9,11H,2-3,5-6H2,1H3,(H,16,17)/t9-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1088 kcal/mol

Physical Properties
Molecular Weight: 252.745 g/mol	logS: -3.30478	SlogP: 3.0435	Reactive groups: 0

Topological Properties
Globularity: 0.119249	Sterimol/B1: 2.5764	Sterimol/B2: 3.14905	Sterimol/B3: 4.57814
Sterimol/B4: 5.94634	Sterimol/L: 13.7999

Surface and Volume Properties
Accessible surface: 467.737	Positive charged surface: 276.841	Negative charged surface: 190.897	Volume: 243.25
Hydrophobic surface: 391.933	Hydrophilic surface: 75.804

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.