MMsINC Database Search


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

MMsINC code: MMs03399299

Type: Neutral
Formula: C₂₀H₂₃ClN₂O

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(NCCCCCC)c2cc1

InChI:

InChI=1/C20H23ClN2O/c1-3-4-5-6-11-22-20-16-9-7-14(21)12-19(16)23-18-10-8-15(24-2)13-17(18)20/h7-10,12-13H,3-6,11H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.632 kcal/mol

Physical Properties
Molecular Weight: 342.87 g/mol	logS: -6.47587	SlogP: 6.0422	Reactive groups: 0

Topological Properties
Globularity: 0.0413787	Sterimol/B1: 2.86498	Sterimol/B2: 3.35432	Sterimol/B3: 6.60155
Sterimol/B4: 9.10443	Sterimol/L: 16.1728

Surface and Volume Properties
Accessible surface: 628.977	Positive charged surface: 405.096	Negative charged surface: 215.048	Volume: 342.25
Hydrophobic surface: 552.513	Hydrophilic surface: 76.464

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.