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NCID-ZINC01728483

 MMsINC code: MMs02351823
Type: Neutral
Formula: C20H22N8O
SMILES:   O=C(Nc1cc(ccc1)C#N)NCc1cc(N2C(N=C(N=C2N)N)(C)C)ccc1
InChI:   InChI=1/C20H22N8O/c1-20(2)27-17(22)26-18(23)28(20)16-8-4-6-14(10-16)12-24-19(29)25-15-7-3-5-13(9-15)11-21/h3-10H,12H2,1-2H3,(H2,24,25,29)(H4,22,23,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.79842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.451 g/mol  logS: -4.97361  SlogP: 2.33188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102462  Sterimol/B1: 2.47177  Sterimol/B2: 5.56379  Sterimol/B3: 6.07405
  Sterimol/B4: 6.74675  Sterimol/L: 17.9942 
 
 Surface and Volume Properties
  Accessible surface: 679.873  Positive charged surface: 434.812  Negative charged surface: 245.062  Volume: 373.375
  Hydrophobic surface: 342.95  Hydrophilic surface: 336.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.