MMsINC Database Search


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

MMsINC code: MMs02391642

Type: Neutral
Formula: C₂₂H₁₆N₂

SMILES:

n1c2c(nc3c4c(c5c(c13)cccc5)cccc4)ccc(C)c2C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.052 kcal/mol

Physical Properties
Molecular Weight: 308.384 g/mol	logS: -6.88971	SlogP: 5.70624	Reactive groups: 0

Topological Properties
Globularity: 0.00603936	Sterimol/B1: 2.10382	Sterimol/B2: 2.5077	Sterimol/B3: 5.70981
Sterimol/B4: 6.26792	Sterimol/L: 14.9695

Surface and Volume Properties
Accessible surface: 529.287	Positive charged surface: 284.496	Negative charged surface: 224.221	Volume: 309.5
Hydrophobic surface: 492.842	Hydrophilic surface: 36.445

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.