MMsINC Database Search


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

MMsINC code: MMs02471067

Type: Neutral
Formula: C₂₂H₁₆N₂

SMILES:

n1c2c3c(c4c(c2nc2c1cccc2)cccc4C)c(ccc3)C

InChI:

InChI=1/C22H16N2/c1-13-7-5-9-15-19(13)20-14(2)8-6-10-16(20)22-21(15)23-17-11-3-4-12-18(17)24-22/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.663 kcal/mol

Physical Properties
Molecular Weight: 308.384 g/mol	logS: -7.20316	SlogP: 5.70624	Reactive groups: 0

Topological Properties
Globularity: 0.049478	Sterimol/B1: 2.13201	Sterimol/B2: 5.09772	Sterimol/B3: 5.1528
Sterimol/B4: 6.93432	Sterimol/L: 14.1984

Surface and Volume Properties
Accessible surface: 524.337	Positive charged surface: 297.239	Negative charged surface: 214.234	Volume: 309.125
Hydrophobic surface: 486.87	Hydrophilic surface: 37.467

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.