MMsINC Database Search


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

MMsINC code: MMs02386174

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₂

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(NCCCNC(=O)C)c2cc1

InChI:

InChI=1/C19H20ClN3O2/c1-12(24)21-8-3-9-22-19-15-6-4-13(20)10-18(15)23-17-7-5-14(25-2)11-16(17)19/h4-7,10-11H,3,8-9H2,1-2H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.908 kcal/mol

Physical Properties
Molecular Weight: 357.841 g/mol	logS: -4.78293	SlogP: 3.9881	Reactive groups: 0

Topological Properties
Globularity: 0.0417576	Sterimol/B1: 3.24846	Sterimol/B2: 3.51535	Sterimol/B3: 6.48311
Sterimol/B4: 9.23081	Sterimol/L: 16.1782

Surface and Volume Properties
Accessible surface: 629.154	Positive charged surface: 383.426	Negative charged surface: 236.868	Volume: 335.75
Hydrophobic surface: 517.425	Hydrophilic surface: 111.729

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.