MMsINC Database Search


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

MMsINC code: MMs03241475

Type: Neutral
Formula: C₂₉H₂₃N₂+

SMILES:

[n+]1(c(cc(cc1-c1ccccc1)-c1ccccc1)-c1ccc(cc1)C)-c1ncccc1

InChI:

InChI=1/C29H23N2/c1-22-15-17-25(18-16-22)28-21-26(23-10-4-2-5-11-23)20-27(24-12-6-3-7-13-24)31(28)29-14-8-9-19-30-29/h2-21H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.347 kcal/mol

Physical Properties
Molecular Weight: 399.517 g/mol	logS: -8.564	SlogP: 6.66772	Reactive groups: 0

Topological Properties
Globularity: 0.048533	Sterimol/B1: 2.54891	Sterimol/B2: 3.08566	Sterimol/B3: 3.58024
Sterimol/B4: 11.9003	Sterimol/L: 15.6428

Surface and Volume Properties
Accessible surface: 661.98	Positive charged surface: 366.818	Negative charged surface: 280.064	Volume: 410.75
Hydrophobic surface: 648.453	Hydrophilic surface: 13.527

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