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


PUBCHEM-ZINC02023606

 MMsINC code: MMs02857352
Type: Ionized
Formula: C22H33N2+
SMILES:   [NH+](CCNCC(C\C=C\C)c1c2c(ccc1)cccc2)(CC)CC
InChI:   InChI=1/C22H32N2/c1-4-7-11-20(18-23-16-17-24(5-2)6-3)22-15-10-13-19-12-8-9-14-21(19)22/h4,7-10,12-15,20,23H,5-6,11,16-18H2,1-3H3/p+1/b7-4+/t20-/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)=73.0395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.52 g/mol  logS: -4.80266  SlogP: 3.4039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155587  Sterimol/B1: 4.05094  Sterimol/B2: 5.22734  Sterimol/B3: 6.07088
  Sterimol/B4: 8.34341  Sterimol/L: 14.8902 
 
 Surface and Volume Properties
  Accessible surface: 687.936  Positive charged surface: 479.204  Negative charged surface: 200.609  Volume: 380.125
  Hydrophobic surface: 604.375  Hydrophilic surface: 83.561
 
 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:


MMs02857351
PUBCHEM-ZINC02023606