MMsINC Database Search


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

MMsINC code: MMs02478808

Type: Neutral
Formula: C₂₄H₂₆N₃+

SMILES:

[n+]1(n-2c(c3CCCCc13)/C(/c1c-2cccc1)=C\c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C24H26N3/c1-25(2)18-14-12-17(13-15-18)16-21-19-8-4-7-11-23(19)27-24(21)20-9-5-6-10-22(20)26(27)3/h4,7-8,11-16H,5-6,9-10H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.427 kcal/mol

Physical Properties
Molecular Weight: 356.493 g/mol	logS: -4.95682	SlogP: 4.32533	Reactive groups: 0

Topological Properties
Globularity: 0.0715008	Sterimol/B1: 3.10602	Sterimol/B2: 3.45111	Sterimol/B3: 3.71509
Sterimol/B4: 8.25892	Sterimol/L: 16.4853

Surface and Volume Properties
Accessible surface: 596.251	Positive charged surface: 447.862	Negative charged surface: 148.389	Volume: 373.125
Hydrophobic surface: 575.245	Hydrophilic surface: 21.006

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.