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PUBCHEM-ZINC05141190

 MMsINC code: MMs03212843
Type: Neutral
Formula: C20H28N6O3
SMILES:   O(C)c1cc2c(nc(nc2N)N2CCN(CC2)C(=O)NC2CCCC2)cc1OC
InChI:   InChI=1/C20H28N6O3/c1-28-16-11-14-15(12-17(16)29-2)23-19(24-18(14)21)25-7-9-26(10-8-25)20(27)22-13-5-3-4-6-13/h11-13H,3-10H2,1-2H3,(H,22,27)(H2,21,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.483 g/mol  logS: -3.80903  SlogP: 2.0034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331899  Sterimol/B1: 2.56179  Sterimol/B2: 3.29965  Sterimol/B3: 4.50835
  Sterimol/B4: 7.57779  Sterimol/L: 20.3376 
 
 Surface and Volume Properties
  Accessible surface: 698.86  Positive charged surface: 575.749  Negative charged surface: 116.859  Volume: 380.125
  Hydrophobic surface: 544.745  Hydrophilic surface: 154.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.