MMsINC Database Search


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

MMsINC code: MMs00781664

Type: Neutral
Formula: C₂₄H₂₂N₄O

SMILES:

O(C)c1cc2nc([nH]c2cc1)/C(=C\c1cc(n(Cc2ccccc2)c1C)C)/C#N

InChI:

InChI=1/C24H22N4O/c1-16-11-19(17(2)28(16)15-18-7-5-4-6-8-18)12-20(14-25)24-26-22-10-9-21(29-3)13-23(22)27-24/h4-13H,15H2,1-3H3,(H,26,27)/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.676 kcal/mol

Physical Properties
Molecular Weight: 382.467 g/mol	logS: -5.05293	SlogP: 5.36872	Reactive groups: 0

Topological Properties
Globularity: 0.196718	Sterimol/B1: 2.32795	Sterimol/B2: 5.46049	Sterimol/B3: 7.63826
Sterimol/B4: 8.65972	Sterimol/L: 13.2795

Surface and Volume Properties
Accessible surface: 646.434	Positive charged surface: 399.688	Negative charged surface: 246.745	Volume: 386.875
Hydrophobic surface: 519.653	Hydrophilic surface: 126.781

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.