logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05833138

 MMsINC code: MMs03406575
Type: Ionized
Formula: C15H20N3O+
SMILES:   O=C1N2CC([NH+](Cc3c2c(N1)ccc3)C\C=C\C)C
InChI:   InChI=1/C15H19N3O/c1-3-4-8-17-10-12-6-5-7-13-14(12)18(9-11(17)2)15(19)16-13/h3-7,11H,8-10H2,1-2H3,(H,16,19)/p+1/b4-3+/t11-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=42.7771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.345 g/mol  logS: -2.6503  SlogP: 1.668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184858  Sterimol/B1: 2.31978  Sterimol/B2: 3.24465  Sterimol/B3: 5.19676
  Sterimol/B4: 7.52233  Sterimol/L: 12.9332 
 
 Surface and Volume Properties
  Accessible surface: 499.989  Positive charged surface: 339.607  Negative charged surface: 160.382  Volume: 266.75
  Hydrophobic surface: 373.023  Hydrophilic surface: 126.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03406574
PUBCHEM-ZINC05833138