MMsINC Database Search


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

MMsINC code: MMs00269463

Type: Neutral
Formula: C₁₄H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)CCCC(=O)N(C)C

InChI:

InChI=1/C14H16ClN3O2/c1-18(2)13(19)5-3-4-12-16-14(17-20-12)10-6-8-11(15)9-7-10/h6-9H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6258 kcal/mol

Physical Properties
Molecular Weight: 293.754 g/mol	logS: -4.10332	SlogP: 2.80087	Reactive groups: 0

Topological Properties
Globularity: 0.0466172	Sterimol/B1: 2.50629	Sterimol/B2: 2.52062	Sterimol/B3: 4.27228
Sterimol/B4: 5.27885	Sterimol/L: 18.7162

Surface and Volume Properties
Accessible surface: 551.322	Positive charged surface: 343.38	Negative charged surface: 207.942	Volume: 271.75
Hydrophobic surface: 472.926	Hydrophilic surface: 78.396

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.