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


NCID-ZINC04430162

 MMsINC code: MMs02388087
Type: Tautomer
Formula: C30H40N8
SMILES:   n1c(NCCN(CC)CC)c2nc(c(nc2nc1NCCN(CC)CC)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C30H40N8/c1-5-37(6-2)21-19-31-28-27-29(36-30(35-28)32-20-22-38(7-3)8-4)34-26(24-17-13-10-14-18-24)25(33-27)23-15-11-9-12-16-23/h9-18H,5-8,19-22H2,1-4H3,(H2,31,32,34,35,36)

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)=147.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.706 g/mol  logS: -7.2249  SlogP: 5.2612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059242  Sterimol/B1: 2.13654  Sterimol/B2: 3.63748  Sterimol/B3: 5.82025
  Sterimol/B4: 15.8832  Sterimol/L: 19.1304 
 
 Surface and Volume Properties
  Accessible surface: 933.26  Positive charged surface: 682.155  Negative charged surface: 247.2  Volume: 532.75
  Hydrophobic surface: 727.659  Hydrophilic surface: 205.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02388086
NCID-ZINC04430162