MMsINC Database Search


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

MMsINC code: MMs03239372

Type: Neutral
Formula: C₂₅H₂₂N₄O

SMILES:

O(C)c1ccc(cc1)\C=N\N(C)c1nc(cc(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H22N4O/c1-29(26-18-19-13-15-22(30-2)16-14-19)25-27-23(20-9-5-3-6-10-20)17-24(28-25)21-11-7-4-8-12-21/h3-18H,1-2H3/b26-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.076 kcal/mol

Physical Properties
Molecular Weight: 394.478 g/mol	logS: -7.42783	SlogP: 5.2895	Reactive groups: 0

Topological Properties
Globularity: 0.00285613	Sterimol/B1: 2.09955	Sterimol/B2: 2.37773	Sterimol/B3: 2.51309
Sterimol/B4: 11.2447	Sterimol/L: 20.2032

Surface and Volume Properties
Accessible surface: 710.124	Positive charged surface: 423.298	Negative charged surface: 275.924	Volume: 398.875
Hydrophobic surface: 645.497	Hydrophilic surface: 64.627

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.