MMsINC Database Search


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

MMsINC code: MMs03534012

Type: Ionized
Formula: C₂₂H₂₆N₃+

SMILES:

[NH+]1(CCC(CC1)Cc1ccccc1)Cc1cn[nH]c1-c1ccccc1

InChI:

InChI=1/C22H25N3/c1-3-7-18(8-4-1)15-19-11-13-25(14-12-19)17-21-16-23-24-22(21)20-9-5-2-6-10-20/h1-10,16,19H,11-15,17H2,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0088 kcal/mol

Physical Properties
Molecular Weight: 332.471 g/mol	logS: -4.83469	SlogP: 3.38067	Reactive groups: 0

Topological Properties
Globularity: 0.197846	Sterimol/B1: 3.04469	Sterimol/B2: 5.4258	Sterimol/B3: 5.60379
Sterimol/B4: 6.11373	Sterimol/L: 14.789

Surface and Volume Properties
Accessible surface: 605.966	Positive charged surface: 420.541	Negative charged surface: 185.426	Volume: 357.5
Hydrophobic surface: 531.085	Hydrophilic surface: 74.881

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03534011
PUBCHEM-ZINC06088067