MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02673438

Type: Neutral
Formula: C₁₃H₁₉ClN₂O

SMILES:

Clc1ccccc1NC(=O)N(CCC)CCC

InChI:

InChI=1/C13H19ClN2O/c1-3-9-16(10-4-2)13(17)15-12-8-6-5-7-11(12)14/h5-8H,3-4,9-10H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4502 kcal/mol

Physical Properties
Molecular Weight: 254.761 g/mol	logS: -3.11445	SlogP: 3.9939	Reactive groups: 0

Topological Properties
Globularity: 0.0980583	Sterimol/B1: 2.18139	Sterimol/B2: 3.50802	Sterimol/B3: 3.85758
Sterimol/B4: 8.50564	Sterimol/L: 13.7748

Surface and Volume Properties
Accessible surface: 501.438	Positive charged surface: 304.11	Negative charged surface: 197.328	Volume: 253.75
Hydrophobic surface: 436.283	Hydrophilic surface: 65.155

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.