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CHEMDIV-ZINC06745547

 MMsINC code: MMs01008953
Type: Neutral
Formula: C21H23N7O3
SMILES:   O1CCN(CC1)c1nc(nc(Oc2nnc(OCC=C)cc2)n1)Nc1ccc(cc1)C
InChI:   InChI=1/C21H23N7O3/c1-3-12-30-17-8-9-18(27-26-17)31-21-24-19(22-16-6-4-15(2)5-7-16)23-20(25-21)28-10-13-29-14-11-28/h3-9H,1,10-14H2,2H3,(H,22,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.461 g/mol  logS: -6.25507  SlogP: 2.90732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310823  Sterimol/B1: 2.50231  Sterimol/B2: 2.73673  Sterimol/B3: 3.81204
  Sterimol/B4: 11.7757  Sterimol/L: 17.8863 
 
 Surface and Volume Properties
  Accessible surface: 729.419  Positive charged surface: 505.583  Negative charged surface: 223.835  Volume: 392.375
  Hydrophobic surface: 542.297  Hydrophilic surface: 187.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.