MMsINC Database Search


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MMsINC code: MMs01432051

Type: Neutral
Formula: C₁₃H₁₇ClN₂O

SMILES:

Clc1ncccc1C(=O)NCC1CCCCC1

InChI:

InChI=1/C13H17ClN2O/c14-12-11(7-4-8-15-12)13(17)16-9-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8222 kcal/mol

Physical Properties
Molecular Weight: 252.745 g/mol	logS: -3.49279	SlogP: 3.0451	Reactive groups: 0

Topological Properties
Globularity: 0.0461256	Sterimol/B1: 2.53281	Sterimol/B2: 2.78704	Sterimol/B3: 3.55384
Sterimol/B4: 6.37538	Sterimol/L: 14.5664

Surface and Volume Properties
Accessible surface: 473.733	Positive charged surface: 310.436	Negative charged surface: 163.297	Volume: 242.625
Hydrophobic surface: 422.175	Hydrophilic surface: 51.558

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.