MMsINC Database Search


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

MMsINC code: MMs00638924

Type: Neutral
Formula: C₂₄H₁₈N₂O

SMILES:

O=C(Nc1ccccc1)c1ccccc1\N=C\c1c2c(ccc1)cccc2

InChI:

InChI=1/C24H18N2O/c27-24(26-20-12-2-1-3-13-20)22-15-6-7-16-23(22)25-17-19-11-8-10-18-9-4-5-14-21(18)19/h1-17H,(H,26,27)/b25-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.522 kcal/mol

Physical Properties
Molecular Weight: 350.421 g/mol	logS: -7.15749	SlogP: 5.8427	Reactive groups: 0

Topological Properties
Globularity: 0.121881	Sterimol/B1: 2.51483	Sterimol/B2: 3.24606	Sterimol/B3: 5.04541
Sterimol/B4: 10.8024	Sterimol/L: 14.9269

Surface and Volume Properties
Accessible surface: 623.082	Positive charged surface: 343.97	Negative charged surface: 268.86	Volume: 353.5
Hydrophobic surface: 595.067	Hydrophilic surface: 28.015

Pharmacophoric Properties
Hydrogen bond donors: 1	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.