MMsINC Database Search


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MMsINC code: MMs01731004

Type: Neutral
Formula: C₁₃H₁₇ClN₂O

SMILES:

Clc1ccc(NC(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C13H17ClN2O/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.443 kcal/mol

Physical Properties
Molecular Weight: 252.745 g/mol	logS: -3.63362	SlogP: 3.7942	Reactive groups: 0

Topological Properties
Globularity: 0.0712553	Sterimol/B1: 2.41326	Sterimol/B2: 2.8967	Sterimol/B3: 3.98402
Sterimol/B4: 4.78695	Sterimol/L: 16.053

Surface and Volume Properties
Accessible surface: 485.087	Positive charged surface: 300.787	Negative charged surface: 184.299	Volume: 242.375
Hydrophobic surface: 427.551	Hydrophilic surface: 57.536

Pharmacophoric Properties
Hydrogen bond donors: 2	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.