MMsINC Database Search


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

MMsINC code: MMs03371804

Type: Neutral
Formula: C₂₅H₂₀N₂O

SMILES:

O=C(\C=C\c1cn(nc1-c1ccc(cc1)C)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H20N2O/c1-19-12-14-21(15-13-19)25-22(16-17-24(28)20-8-4-2-5-9-20)18-27(26-25)23-10-6-3-7-11-23/h2-18H,1H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.645 kcal/mol

Physical Properties
Molecular Weight: 364.448 g/mol	logS: -6.98652	SlogP: 5.74382	Reactive groups: 1

Topological Properties
Globularity: 0.012987	Sterimol/B1: 2.33538	Sterimol/B2: 2.76499	Sterimol/B3: 2.77807
Sterimol/B4: 13.7312	Sterimol/L: 16.6129

Surface and Volume Properties
Accessible surface: 680.03	Positive charged surface: 332.014	Negative charged surface: 348.016	Volume: 373.5
Hydrophobic surface: 615.233	Hydrophilic surface: 64.797

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.