MMsINC Database Search


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

MMsINC code: MMs00631003

Type: Tautomer
Formula: C₂₁H₂₃N₅

SMILES:

n1c(cc(nc1NC(N(Cc1ccccc1)Cc1ccccc1)=N)C)C

InChI:

InChI=1/C21H23N5/c1-16-13-17(2)24-21(23-16)25-20(22)26(14-18-9-5-3-6-10-18)15-19-11-7-4-8-12-19/h3-13H,14-15H2,1-2H3,(H2,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7993 kcal/mol

Physical Properties
Molecular Weight: 345.45 g/mol	logS: -5.19014	SlogP: 4.67531	Reactive groups: 0

Topological Properties
Globularity: 0.129228	Sterimol/B1: 2.29764	Sterimol/B2: 3.99055	Sterimol/B3: 6.05536
Sterimol/B4: 9.99308	Sterimol/L: 14.687

Surface and Volume Properties
Accessible surface: 637.431	Positive charged surface: 390.732	Negative charged surface: 246.7	Volume: 356
Hydrophobic surface: 575.607	Hydrophilic surface: 61.824

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:

Parent related molecule:

MMs00631002
CHEMBRIDGE-ZINC00527077