MMsINC Database Search


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

MMsINC code: MMs02108298

Type: Neutral
Formula: C₂₀H₁₄N₂O

SMILES:

O(Cc1ccccc1)c1cc2n3c(C=CC=C3)c(c2cc1)C#N

InChI:

InChI=1/C20H14N2O/c21-13-18-17-10-9-16(23-14-15-6-2-1-3-7-15)12-20(17)22-11-5-4-8-19(18)22/h1-12H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5914 kcal/mol

Physical Properties
Molecular Weight: 298.345 g/mol	logS: -4.79171	SlogP: 4.85588	Reactive groups: 0

Topological Properties
Globularity: 0.0372523	Sterimol/B1: 3.61721	Sterimol/B2: 3.6177	Sterimol/B3: 4.06421
Sterimol/B4: 6.63065	Sterimol/L: 17.2744

Surface and Volume Properties
Accessible surface: 559.673	Positive charged surface: 275.052	Negative charged surface: 278.956	Volume: 300.375
Hydrophobic surface: 479.695	Hydrophilic surface: 79.978

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.