MMsINC Database Search


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

PUBCHEM-ZINC06133162

MMsINC code: MMs03553474

Type: Ionized
Formula: C₂₃H₂₆N₃O₂+

SMILES:

O=C([O-])c1c2[nH]cc(c2ccc1)C[NH+]1CC[NH+](CC1)C\C=C/c1ccccc1

InChI:

InChI=1/C23H25N3O2/c27-23(28)21-10-4-9-20-19(16-24-22(20)21)17-26-14-12-25(13-15-26)11-5-8-18-6-2-1-3-7-18/h1-10,16,24H,11-15,17H2,(H,27,28)/p+1/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.296 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 376.48 g/mol	logS: -4.04775	SlogP: -0.2054	Reactive groups: 0

Topological Properties
Globularity: 0.153879	Sterimol/B1: 2.4	Sterimol/B2: 3.35332	Sterimol/B3: 6.04311
Sterimol/B4: 8.63595	Sterimol/L: 15.3872

Surface and Volume Properties
Accessible surface: 650.838	Positive charged surface: 419.963	Negative charged surface: 227.882	Volume: 384.125
Hydrophobic surface: 488.358	Hydrophilic surface: 162.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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:

Parent related molecule:

MMs03553473
PUBCHEM-ZINC06133162