MMsINC Database Search


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

MMsINC code: MMs02894080

Type: Neutral
Formula: C₁₉H₁₆ClN₂O₂+

SMILES:

Clc1cc(ccc1)-c1nc[n+](cc1)CC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C19H16ClN2O2/c1-24-17-7-3-5-15(11-17)19(23)12-22-9-8-18(21-13-22)14-4-2-6-16(20)10-14/h2-11,13H,12H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7652 kcal/mol

Physical Properties
Molecular Weight: 339.802 g/mol	logS: -5.43646	SlogP: 3.8474	Reactive groups: 0

Topological Properties
Globularity: 0.0486233	Sterimol/B1: 2.44966	Sterimol/B2: 3.91238	Sterimol/B3: 4.4225
Sterimol/B4: 5.75606	Sterimol/L: 19.3146

Surface and Volume Properties
Accessible surface: 597.179	Positive charged surface: 344.85	Negative charged surface: 246.596	Volume: 316.5
Hydrophobic surface: 508.165	Hydrophilic surface: 89.014

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.