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


NCID-ZINC04823162

 MMsINC code: MMs02409874
Type: Neutral
Formula: C25H39N7O
SMILES:   Oc1ccc(Nc2ncnc3n(cnc23)C(CCCN(CC)CC)C)cc1CN(CC)CC
InChI:   InChI=1/C25H39N7O/c1-6-30(7-2)14-10-11-19(5)32-18-28-23-24(26-17-27-25(23)32)29-21-12-13-22(33)20(15-21)16-31(8-3)9-4/h12-13,15,17-19,33H,6-11,14,16H2,1-5H3,(H,26,27,29)/t19-/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)=110.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.635 g/mol  logS: -4.74451  SlogP: 5.1622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288655  Sterimol/B1: 3.41735  Sterimol/B2: 4.27833  Sterimol/B3: 5.78776
  Sterimol/B4: 6.10586  Sterimol/L: 22.8544 
 
 Surface and Volume Properties
  Accessible surface: 826.18  Positive charged surface: 631.789  Negative charged surface: 194.39  Volume: 472.25
  Hydrophobic surface: 593.45  Hydrophilic surface: 232.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02409875
NCID-ZINC04823162