MMsINC Database Search


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

MMsINC code: MMs01751786

Type: Neutral
Formula: C₁₉H₁₈N₄

SMILES:

n1c2nc3c(nc2n(CCC)c1-c1ccc(cc1)C)cccc3

InChI:

InChI=1/C19H18N4/c1-3-12-23-18(14-10-8-13(2)9-11-14)22-17-19(23)21-16-7-5-4-6-15(16)20-17/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8156 kcal/mol

Physical Properties
Molecular Weight: 302.381 g/mol	logS: -7.16047	SlogP: 4.63132	Reactive groups: 0

Topological Properties
Globularity: 0.0195667	Sterimol/B1: 2.12375	Sterimol/B2: 2.6233	Sterimol/B3: 3.09368
Sterimol/B4: 8.49056	Sterimol/L: 16.9259

Surface and Volume Properties
Accessible surface: 554.621	Positive charged surface: 339.984	Negative charged surface: 214.637	Volume: 302.75
Hydrophobic surface: 469.437	Hydrophilic surface: 85.184

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.