MMsINC Database Search


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

MMsINC code: MMs02696909

Type: Neutral
Formula: C₂₀H₁₈N₄

SMILES:

n1ccc(cc1Nc1nc2c(n1Cc1ccccc1)cccc2)C

InChI:

InChI=1/C20H18N4/c1-15-11-12-21-19(13-15)23-20-22-17-9-5-6-10-18(17)24(20)14-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1436 kcal/mol

Physical Properties
Molecular Weight: 314.392 g/mol	logS: -5.21559	SlogP: 4.79802	Reactive groups: 0

Topological Properties
Globularity: 0.0768825	Sterimol/B1: 3.59094	Sterimol/B2: 3.6795	Sterimol/B3: 5.21027
Sterimol/B4: 7.01737	Sterimol/L: 14.8607

Surface and Volume Properties
Accessible surface: 577.519	Positive charged surface: 354.215	Negative charged surface: 223.305	Volume: 320.5
Hydrophobic surface: 526.612	Hydrophilic surface: 50.907

Pharmacophoric Properties
Hydrogen bond donors: 1	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.