MMsINC Database Search


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

MMsINC code: MMs02751915

Type: Neutral
Formula: C₁₉H₂₂N₆O

SMILES:

O=C(N\N=C\c1ccc(N(CC)CC)cc1)Cn1nc2c(n1)cccc2

InChI:

InChI=1/C19H22N6O/c1-3-24(4-2)16-11-9-15(10-12-16)13-20-21-19(26)14-25-22-17-7-5-6-8-18(17)23-25/h5-13H,3-4,14H2,1-2H3,(H,21,26)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.17 kcal/mol

Physical Properties
Molecular Weight: 350.426 g/mol	logS: -3.81221	SlogP: 2.6942	Reactive groups: 0

Topological Properties
Globularity: 0.0303273	Sterimol/B1: 2.5595	Sterimol/B2: 2.68438	Sterimol/B3: 5.20015
Sterimol/B4: 7.4178	Sterimol/L: 20.4117

Surface and Volume Properties
Accessible surface: 660.147	Positive charged surface: 425.252	Negative charged surface: 234.895	Volume: 349.125
Hydrophobic surface: 471.441	Hydrophilic surface: 188.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.