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


NCID-ZINC01564557

 MMsINC code: MMs02226215
Type: Neutral
Formula: C27H21N2+
SMILES:   [n+]12C3CC(n4c5c(c6c4cccc6)cccc5)C(c4c3cccc4)c1cccc2
InChI:   InChI=1/C27H21N2/c1-2-12-21-20(11-1)25-17-26(27(21)24-15-7-8-16-28(24)25)29-22-13-5-3-9-18(22)19-10-4-6-14-23(19)29/h1-16,25-27H,17H2/q+1/t25-,26-,27+/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)=191.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.479 g/mol  logS: -6.12471  SlogP: 5.9527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27651  Sterimol/B1: 2.73858  Sterimol/B2: 3.20453  Sterimol/B3: 6.72153
  Sterimol/B4: 9.13206  Sterimol/L: 14.4922 
 
 Surface and Volume Properties
  Accessible surface: 592.491  Positive charged surface: 340.233  Negative charged surface: 243.147  Volume: 370.375
  Hydrophobic surface: 577.044  Hydrophilic surface: 15.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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.