MMsINC Database Search


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

MMsINC code: MMs00326117

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)CNc1cc(N2CCCC2)ccc1[N+](=O)[O-]

InChI:

InChI=1/C17H18ClN3O2/c18-14-5-3-13(4-6-14)12-19-16-11-15(20-9-1-2-10-20)7-8-17(16)21(22)23/h3-8,11,19H,1-2,9-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.879 kcal/mol

Physical Properties
Molecular Weight: 331.803 g/mol	logS: -4.95355	SlogP: 4.7269	Reactive groups: 0

Topological Properties
Globularity: 0.0641449	Sterimol/B1: 2.4413	Sterimol/B2: 4.27015	Sterimol/B3: 4.88871
Sterimol/B4: 6.93368	Sterimol/L: 17.1384

Surface and Volume Properties
Accessible surface: 572.986	Positive charged surface: 303.077	Negative charged surface: 269.909	Volume: 304.25
Hydrophobic surface: 473.86	Hydrophilic surface: 99.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.