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


PUBCHEM-ZINC03689333

 MMsINC code: MMs03043009
Type: Ionized
Formula: C23H31N2+
SMILES:   [NH3+]CCCCc1c2c([nH]c1-c1ccc(cc1)C)c(ccc2)CCCC
InChI:   InChI=1/C23H30N2/c1-3-4-8-18-9-7-11-21-20(10-5-6-16-24)23(25-22(18)21)19-14-12-17(2)13-15-19/h7,9,11-15,25H,3-6,8,10,16,24H2,1-2H3/p+1

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)=38.8439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.515 g/mol  logS: -6.35555  SlogP: 5.05046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064447  Sterimol/B1: 3.01232  Sterimol/B2: 4.30428  Sterimol/B3: 6.60893
  Sterimol/B4: 7.37673  Sterimol/L: 17.8734 
 
 Surface and Volume Properties
  Accessible surface: 696.395  Positive charged surface: 508.425  Negative charged surface: 183.125  Volume: 375.75
  Hydrophobic surface: 579.903  Hydrophilic surface: 116.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03043008
PUBCHEM-ZINC03689333