MMsINC Database Search


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

MMsINC code: MMs02754547

Type: Neutral
Formula: C₂₃H₂₃N₂+

SMILES:

[n+]1(c2c(cccc2)ccc1)CCc1c2c3n(CCCc3ccc2)c1C

InChI:

InChI=1/C23H23N2/c1-17-20(21-11-4-8-19-10-6-15-25(17)23(19)21)13-16-24-14-5-9-18-7-2-3-12-22(18)24/h2-5,7-9,11-12,14H,6,10,13,15-16H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9181 kcal/mol

Physical Properties
Molecular Weight: 327.451 g/mol	logS: -4.55535	SlogP: 5.11206	Reactive groups: 0

Topological Properties
Globularity: 0.0268018	Sterimol/B1: 2.48502	Sterimol/B2: 2.51386	Sterimol/B3: 3.69239
Sterimol/B4: 7.95381	Sterimol/L: 16.1435

Surface and Volume Properties
Accessible surface: 580.429	Positive charged surface: 371.796	Negative charged surface: 199.031	Volume: 344.25
Hydrophobic surface: 550.733	Hydrophilic surface: 29.696

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.