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PUBCHEM-ZINC05962431

 MMsINC code: MMs03462700
Type: Neutral
Formula: C20H24N4O
SMILES:   o1c2c(cc(cc2)/C(=N/C(C)C)/N)c2cc(ccc12)/C(=N\C(C)C)/N
InChI:   InChI=1/C20H24N4O/c1-11(2)23-19(21)13-5-7-17-15(9-13)16-10-14(6-8-18(16)25-17)20(22)24-12(3)4/h5-12H,1-4H3,(H2,21,23)(H2,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.439 g/mol  logS: -6.67951  SlogP: 3.8134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027515  Sterimol/B1: 2.43051  Sterimol/B2: 2.70547  Sterimol/B3: 4.82708
  Sterimol/B4: 6.53594  Sterimol/L: 19.1529 
 
 Surface and Volume Properties
  Accessible surface: 643.656  Positive charged surface: 416.683  Negative charged surface: 215.719  Volume: 344.125
  Hydrophobic surface: 450.908  Hydrophilic surface: 192.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.