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


APOLLO-ZINC02570624

 MMsINC code: MMs00054638
Type: Neutral
Formula: C29H23N2+
SMILES:   [n+]1(Cc2cccnc2)c(cc(cc1-c1ccccc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C29H23N2/c1-4-12-24(13-5-1)27-19-28(25-14-6-2-7-15-25)31(22-23-11-10-18-30-21-23)29(20-27)26-16-8-3-9-17-26/h1-21H,22H2/q+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)=189.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.517 g/mol  logS: -7.72286  SlogP: 6.6848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184267  Sterimol/B1: 4.65417  Sterimol/B2: 4.85071  Sterimol/B3: 5.9541
  Sterimol/B4: 8.34694  Sterimol/L: 14.9653 
 
 Surface and Volume Properties
  Accessible surface: 654.987  Positive charged surface: 373.448  Negative charged surface: 268.528  Volume: 411.5
  Hydrophobic surface: 628.412  Hydrophilic surface: 26.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.