MMsINC Database Search


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

MMsINC code: MMs01290025

Type: Neutral
Formula: C₂₂H₁₈N₂

SMILES:

n1c2c(nc(c1-c1cc(C)c(cc1)C)-c1ccccc1)cccc2

InChI:

InChI=1/C22H18N2/c1-15-12-13-18(14-16(15)2)22-21(17-8-4-3-5-9-17)23-19-10-6-7-11-20(19)24-22/h3-14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.886 kcal/mol

Physical Properties
Molecular Weight: 310.4 g/mol	logS: -6.42228	SlogP: 5.58064	Reactive groups: 0

Topological Properties
Globularity: 0.0635115	Sterimol/B1: 2.58544	Sterimol/B2: 4.03916	Sterimol/B3: 4.1884
Sterimol/B4: 7.88849	Sterimol/L: 15.1041

Surface and Volume Properties
Accessible surface: 555.365	Positive charged surface: 329.486	Negative charged surface: 221.881	Volume: 318.75
Hydrophobic surface: 519.421	Hydrophilic surface: 35.944

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.