MMsINC Database Search


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

MMsINC code: MMs03232763

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n1nn(c2c1cccc2)C(C(C)C)c1n(c2c(c1)cccc2)C

InChI:

InChI=1/C19H20N4/c1-13(2)19(23-17-11-7-5-9-15(17)20-21-23)18-12-14-8-4-6-10-16(14)22(18)3/h4-13,19H,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.84 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -3.88615	SlogP: 4.6231	Reactive groups: 0

Topological Properties
Globularity: 0.183462	Sterimol/B1: 2.56142	Sterimol/B2: 3.2751	Sterimol/B3: 5.38096
Sterimol/B4: 7.33335	Sterimol/L: 14.7717

Surface and Volume Properties
Accessible surface: 545.528	Positive charged surface: 315.047	Negative charged surface: 225.467	Volume: 314.75
Hydrophobic surface: 461.319	Hydrophilic surface: 84.209

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.