MMsINC Database Search


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

MMsINC code: MMs02183149

Type: Neutral
Formula: C₂₃H₂₀N₂

SMILES:

N=1N(CC(C=1\C=C\c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H20N2/c1-4-10-19(11-5-1)16-17-23-22(20-12-6-2-7-13-20)18-25(24-23)21-14-8-3-9-15-21/h1-17,22H,18H2/b17-16+/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.318 kcal/mol

Physical Properties
Molecular Weight: 324.427 g/mol	logS: -5.73988	SlogP: 5.3598	Reactive groups: 0

Topological Properties
Globularity: 0.077057	Sterimol/B1: 3.65933	Sterimol/B2: 3.73389	Sterimol/B3: 4.38199
Sterimol/B4: 8.9557	Sterimol/L: 16.8428

Surface and Volume Properties
Accessible surface: 624.164	Positive charged surface: 343.054	Negative charged surface: 281.109	Volume: 341.25
Hydrophobic surface: 609.734	Hydrophilic surface: 14.43

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:

Ions/Tautomers related molecules: no related molecules available.