MMsINC Database Search


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

MMsINC code: MMs00968589

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂

SMILES:

Clc1cc2nc3c(CCCC3)c(Nc3cc(OC)c(OC)cc3)c2cc1

InChI:

InChI=1/C21H21ClN2O2/c1-25-19-10-8-14(12-20(19)26-2)23-21-15-5-3-4-6-17(15)24-18-11-13(22)7-9-16(18)21/h7-12H,3-6H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.539 kcal/mol

Physical Properties
Molecular Weight: 368.864 g/mol	logS: -5.5176	SlogP: 5.52774	Reactive groups: 0

Topological Properties
Globularity: 0.259526	Sterimol/B1: 1.969	Sterimol/B2: 5.16787	Sterimol/B3: 7.55913
Sterimol/B4: 8.25381	Sterimol/L: 13.7981

Surface and Volume Properties
Accessible surface: 614.218	Positive charged surface: 420.883	Negative charged surface: 190.748	Volume: 349.125
Hydrophobic surface: 566.224	Hydrophilic surface: 47.994

Pharmacophoric Properties
Hydrogen bond donors: 1	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.