MMsINC Database Search


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

MMsINC code: MMs00869279

Type: Neutral
Formula: C₂₃H₁₉ClN₂O₂

SMILES:

Clc1ccc(Oc2nc(nc3c2cccc3)-c2ccc(OCCC)cc2)cc1

InChI:

InChI=1/C23H19ClN2O2/c1-2-15-27-18-11-7-16(8-12-18)22-25-21-6-4-3-5-20(21)23(26-22)28-19-13-9-17(24)10-14-19/h3-14H,2,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.725 kcal/mol

Physical Properties
Molecular Weight: 390.87 g/mol	logS: -8.2277	SlogP: 6.5313	Reactive groups: 0

Topological Properties
Globularity: 0.00793026	Sterimol/B1: 2.39168	Sterimol/B2: 2.62377	Sterimol/B3: 6.57112
Sterimol/B4: 8.69879	Sterimol/L: 17.8623

Surface and Volume Properties
Accessible surface: 672.884	Positive charged surface: 353.203	Negative charged surface: 307.196	Volume: 369.625
Hydrophobic surface: 609.378	Hydrophilic surface: 63.506

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.