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PUBCHEM-ZINC04199413

 MMsINC code: MMs03098467
Type: Neutral
Formula: C21H25N7O
SMILES:   Oc1ccccc1\C=N\Nc1nc(nc(n1)NCc1ccccc1)N(CC)CC
InChI:   InChI=1/C21H25N7O/c1-3-28(4-2)21-25-19(22-14-16-10-6-5-7-11-16)24-20(26-21)27-23-15-17-12-8-9-13-18(17)29/h5-13,15,29H,3-4,14H2,1-2H3,(H2,22,24,25,26,27)/b23-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.1072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.479 g/mol  logS: -5.66169  SlogP: 3.7479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619326  Sterimol/B1: 2.5075  Sterimol/B2: 2.85178  Sterimol/B3: 4.81331
  Sterimol/B4: 12.5246  Sterimol/L: 17.118 
 
 Surface and Volume Properties
  Accessible surface: 720.193  Positive charged surface: 493.784  Negative charged surface: 226.41  Volume: 390
  Hydrophobic surface: 538.125  Hydrophilic surface: 182.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.