MMsINC Database Search


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

MMsINC code: MMs03212012

Type: Neutral
Formula: C₂₅H₂₈N₃+

SMILES:

[n+]1(c2cc(N(C)C)ccc2c2c(cc(N(C)C)cc2)c1-c1ccccc1)CC

InChI:

InChI=1/C25H28N3/c1-6-28-24-17-20(27(4)5)13-15-22(24)21-14-12-19(26(2)3)16-23(21)25(28)18-10-8-7-9-11-18/h7-17H,6H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.777 kcal/mol

Physical Properties
Molecular Weight: 370.52 g/mol	logS: -6.29813	SlogP: 5.3658	Reactive groups: 0

Topological Properties
Globularity: 0.045741	Sterimol/B1: 2.09062	Sterimol/B2: 3.80164	Sterimol/B3: 4.79888
Sterimol/B4: 8.53975	Sterimol/L: 15.838

Surface and Volume Properties
Accessible surface: 642.187	Positive charged surface: 477.455	Negative charged surface: 149.078	Volume: 389
Hydrophobic surface: 608.916	Hydrophilic surface: 33.271

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.