MMsINC Database Search


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

MMsINC code: MMs02525955

Type: Tautomer
Formula: C₂₂H₁₈N₂

SMILES:

n1ccn(c1)C(c1ccc(cc1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.06 kcal/mol

Physical Properties
Molecular Weight: 310.4 g/mol	logS: -5.84529	SlogP: 5.2833	Reactive groups: 0

Topological Properties
Globularity: 0.072675	Sterimol/B1: 3.7653	Sterimol/B2: 3.81762	Sterimol/B3: 4.8766
Sterimol/B4: 6.50876	Sterimol/L: 15.4081

Surface and Volume Properties
Accessible surface: 565.381	Positive charged surface: 317.303	Negative charged surface: 237.036	Volume: 322.125
Hydrophobic surface: 531.145	Hydrophilic surface: 34.236

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs02525954
NIH-ZINC03812958