MMsINC Database Search


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

MMsINC code: MMs00942823

Type: Neutral
Formula: C₂₃H₁₆N₄O

SMILES:

o1c(ccc1\C=C/1\c2c(nc(N)c(C#N)c2C)C(C#N)=C\1C)-c1ccccc1

InChI:

InChI=1/C23H16N4O/c1-13-17(10-16-8-9-20(28-16)15-6-4-3-5-7-15)21-14(2)19(12-25)23(26)27-22(21)18(13)11-24/h3-10H,1-2H3,(H2,26,27)/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.354 kcal/mol

Physical Properties
Molecular Weight: 364.408 g/mol	logS: -6.88585	SlogP: 4.95519	Reactive groups: 0

Topological Properties
Globularity: 0.1881	Sterimol/B1: 2.436	Sterimol/B2: 5.38085	Sterimol/B3: 5.90267
Sterimol/B4: 6.2264	Sterimol/L: 15.996

Surface and Volume Properties
Accessible surface: 597.155	Positive charged surface: 325.011	Negative charged surface: 272.144	Volume: 350.5
Hydrophobic surface: 376.57	Hydrophilic surface: 220.585

Pharmacophoric Properties
Hydrogen bond donors: 1	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.