MMsINC Database Search


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

MMsINC code: MMs02800030

Type: Neutral
Formula: C₂₀H₂₀ClN₃O

SMILES:

Clc1nc2c(cc1CN(Cc1cccnc1)C(=O)C)cc(cc2C)C

InChI:

InChI=1/C20H20ClN3O/c1-13-7-14(2)19-17(8-13)9-18(20(21)23-19)12-24(15(3)25)11-16-5-4-6-22-10-16/h4-10H,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0817 kcal/mol

Physical Properties
Molecular Weight: 353.853 g/mol	logS: -4.21062	SlogP: 4.98154	Reactive groups: 0

Topological Properties
Globularity: 0.0476984	Sterimol/B1: 3.09081	Sterimol/B2: 3.10529	Sterimol/B3: 3.65169
Sterimol/B4: 6.72578	Sterimol/L: 17.6023

Surface and Volume Properties
Accessible surface: 587.917	Positive charged surface: 353.456	Negative charged surface: 229.41	Volume: 339.375
Hydrophobic surface: 512.067	Hydrophilic surface: 75.85

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.