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


OAKWOOD-ZINC02599682

 MMsINC code: MMs02547537
Type: Tautomer
Formula: C25H29N4+3
SMILES:   [nH+]1c2n(C=C(C=C2)C)c(C[NH+]2CC[NH2+]CC2)c1-c1ccc(cc1)-c1cc
ccc1
InChI:   InChI=1/C25H26N4/c1-19-7-12-24-27-25(23(29(24)17-19)18-28-15-13-26-14-16-28)22-10-8-21(9-11-22)20-5-3-2-4-6-20/h2-12,17,26H,13-16,18H2,1H3/p+3

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)=160.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.535 g/mol  logS: -5.32121  SlogP: 1.7521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776212  Sterimol/B1: 3.476  Sterimol/B2: 4.24075  Sterimol/B3: 4.61544
  Sterimol/B4: 8.01871  Sterimol/L: 18.9814 
 
 Surface and Volume Properties
  Accessible surface: 693.707  Positive charged surface: 504.78  Negative charged surface: 184.926  Volume: 410
  Hydrophobic surface: 579.536  Hydrophilic surface: 114.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02547536
OAKWOOD-ZINC02599682