MMsINC Database Search


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

MMsINC code: MMs00589730

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n1c(cc(nc1NCc1ccccc1)Nc1ccc(cc1)C)C

InChI:

InChI=1/C19H20N4/c1-14-8-10-17(11-9-14)22-18-12-15(2)21-19(23-18)20-13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9916 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -5.17273	SlogP: 4.71554	Reactive groups: 0

Topological Properties
Globularity: 0.0675085	Sterimol/B1: 2.1265	Sterimol/B2: 3.39132	Sterimol/B3: 3.92341
Sterimol/B4: 10.9084	Sterimol/L: 14.5833

Surface and Volume Properties
Accessible surface: 605.12	Positive charged surface: 382.706	Negative charged surface: 222.415	Volume: 315
Hydrophobic surface: 544.206	Hydrophilic surface: 60.914

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.