MMsINC Database Search


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

MMsINC code: MMs01176742

Type: Neutral
Formula: C₂₅H₁₈N₄O

SMILES:

O=C(N(Cc1cc2c(nc1)cccc2)c1ccccc1)c1cc2nccnc2cc1

InChI:

InChI=1/C25H18N4O/c30-25(20-10-11-23-24(15-20)27-13-12-26-23)29(21-7-2-1-3-8-21)17-18-14-19-6-4-5-9-22(19)28-16-18/h1-16H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=244.052 kcal/mol

Physical Properties
Molecular Weight: 390.446 g/mol	logS: -4.90452	SlogP: 5.2914	Reactive groups: 0

Topological Properties
Globularity: 0.126252	Sterimol/B1: 2.23995	Sterimol/B2: 3.89637	Sterimol/B3: 4.11209
Sterimol/B4: 10.5477	Sterimol/L: 15.2695

Surface and Volume Properties
Accessible surface: 623.572	Positive charged surface: 383.3	Negative charged surface: 235.314	Volume: 370.125
Hydrophobic surface: 528.036	Hydrophilic surface: 95.536

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.