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


NCID-ZINC04824440

MMsINC code: MMs02410268

Type: Tautomer
Formula: C32H39N7
SMILES:   N(C)(C)c1ccc(cc1)C1N(CCCN1C(C#N)c1ccc(N(C)C)cc1)C(C#N)c1ccc(
N(C)C)cc1
InChI:   InChI=1/C32H39N7/c1-35(2)27-14-8-24(9-15-27)30(22-33)38-20-7-21-39(32(38)26-12-18-29(19-13-26)37(5)6)31(23-34)25-10-16-28(17-11-25)36(3)4/h8-19,30-32H,7,20-21H2,1-6H3/t30-,31-/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)=229.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.713 g/mol  logS: -5.45833  SlogP: 5.70717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124134  Sterimol/B1: 2.44349  Sterimol/B2: 2.64035  Sterimol/B3: 6.86421
  Sterimol/B4: 10.8059  Sterimol/L: 19.7907 
 
 Surface and Volume Properties
  Accessible surface: 774.999  Positive charged surface: 614.792  Negative charged surface: 160.208  Volume: 535.5
  Hydrophobic surface: 682.537  Hydrophilic surface: 92.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

  search links for this molecule:  
   
Parent related molecule:


MMs02410267
NCID-ZINC04824440