MMsINC Database Search


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

MMsINC code: MMs00510823

Type: Neutral
Formula: C₂₁H₁₆N₂O

SMILES:

O(Cc1n(c2c(cccc2)c1C#N)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H16N2O/c1-23-19-11-5-4-10-17(19)18(13-22)20(23)14-24-21-12-6-8-15-7-2-3-9-16(15)21/h2-12H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8543 kcal/mol

Physical Properties
Molecular Weight: 312.372 g/mol	logS: -5.7688	SlogP: 5.40778	Reactive groups: 0

Topological Properties
Globularity: 0.121229	Sterimol/B1: 2.08517	Sterimol/B2: 3.92502	Sterimol/B3: 6.0952
Sterimol/B4: 7.96339	Sterimol/L: 16.1273

Surface and Volume Properties
Accessible surface: 568.607	Positive charged surface: 309.549	Negative charged surface: 244.197	Volume: 313.625
Hydrophobic surface: 493.688	Hydrophilic surface: 74.919

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.