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ENAMINE-ZINC06844840

 MMsINC code: MMs01703764
Type: Neutral
Formula: C21H21N7O2
SMILES:   O(C(=O)c1nc(n(n1)-c1ccccc1)-c1ccccc1)Cc1nnnn1CCCC
InChI:   InChI=1/C21H21N7O2/c1-2-3-14-27-18(23-25-26-27)15-30-21(29)19-22-20(16-10-6-4-7-11-16)28(24-19)17-12-8-5-9-13-17/h4-13H,2-3,14-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.446 g/mol  logS: -5.08897  SlogP: 3.6107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777752  Sterimol/B1: 2.73047  Sterimol/B2: 4.09915  Sterimol/B3: 5.99783
  Sterimol/B4: 8.0105  Sterimol/L: 18.5311 
 
 Surface and Volume Properties
  Accessible surface: 711.873  Positive charged surface: 393.92  Negative charged surface: 283.591  Volume: 380.5
  Hydrophobic surface: 555.964  Hydrophilic surface: 155.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.