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


PEAKDALE-ZINC01737014

 MMsINC code: MMs02614225
Type: Neutral
Formula: C27H26N4
SMILES:   n1c(cc(nc1-c1ccccc1)N1CCCCC1)-c1cc(cnc1)-c1ccc(cc1)C
InChI:   InChI=1/C27H26N4/c1-20-10-12-21(13-11-20)23-16-24(19-28-18-23)25-17-26(31-14-6-3-7-15-31)30-27(29-25)22-8-4-2-5-9-22/h2,4-5,8-13,16-19H,3,6-7,14-15H2,1H3

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)=130.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.533 g/mol  logS: -8.00356  SlogP: 6.17132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125889  Sterimol/B1: 2.9237  Sterimol/B2: 3.27849  Sterimol/B3: 5.9903
  Sterimol/B4: 7.72098  Sterimol/L: 19.8389 
 
 Surface and Volume Properties
  Accessible surface: 716.271  Positive charged surface: 440.476  Negative charged surface: 254.272  Volume: 416.375
  Hydrophobic surface: 661.477  Hydrophilic surface: 54.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.