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


CHEMBRIDGE-ZINC02901114

 MMsINC code: MMs00739030
Type: Tautomer
Formula: C28H30N4
SMILES:   n1c2c(CCCC2)c(NCCNc2c3CCCCc3nc3c2cccc3)c2c1cccc2
InChI:   InChI=1/C28H30N4/c1-5-13-23-19(9-1)27(20-10-2-6-14-24(20)31-23)29-17-18-30-28-21-11-3-7-15-25(21)32-26-16-8-4-12-22(26)28/h1,3,5,7,9,11,13,15H,2,4,6,8,10,12,14,16-18H2,(H,29,31)(H,30,32)

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)=200.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.576 g/mol  logS: -6.12684  SlogP: 6.06448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304526  Sterimol/B1: 2.60077  Sterimol/B2: 3.06346  Sterimol/B3: 3.13778
  Sterimol/B4: 11.1019  Sterimol/L: 16.8637 
 
 Surface and Volume Properties
  Accessible surface: 720.613  Positive charged surface: 493.87  Negative charged surface: 217.513  Volume: 430.625
  Hydrophobic surface: 652.194  Hydrophilic surface: 68.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs00739029
CHEMBRIDGE-ZINC02901114