MMsINC Database Search


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

MMsINC code: MMs00535833

Type: Neutral
Formula: C₂₃H₂₂N₂

SMILES:

n1c-2c(cc3c1cc(cc3)C)/C(=N\C1CCCCC1)/c1c-2cccc1

InChI:

InChI=1/C23H22N2/c1-15-11-12-16-14-20-22(24-17-7-3-2-4-8-17)18-9-5-6-10-19(18)23(20)25-21(16)13-15/h5-6,9-14,17H,2-4,7-8H2,1H3/b24-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.341 kcal/mol

Physical Properties
Molecular Weight: 326.443 g/mol	logS: -6.83574	SlogP: 5.69372	Reactive groups: 0

Topological Properties
Globularity: 0.0576087	Sterimol/B1: 3.08997	Sterimol/B2: 3.32361	Sterimol/B3: 3.60454
Sterimol/B4: 10.1388	Sterimol/L: 14.5655

Surface and Volume Properties
Accessible surface: 602.016	Positive charged surface: 377.316	Negative charged surface: 213.494	Volume: 339.625
Hydrophobic surface: 565.144	Hydrophilic surface: 36.872

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.