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PUBCHEM-ZINC05962501

 MMsINC code: MMs03462756
Type: Neutral
Formula: C24H24N4O
SMILES:   O=C(Nc1cc2c(CCN=C2C(C)C)cc1)c1cc2c(cc(cc2)C(N)=N)cc1
InChI:   InChI=1/C24H24N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14H,9-10H2,1-2H3,(H3,25,26)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.483 g/mol  logS: -6.68008  SlogP: 4.37734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213416  Sterimol/B1: 2.15191  Sterimol/B2: 3.18672  Sterimol/B3: 4.40813
  Sterimol/B4: 7.65787  Sterimol/L: 20.3239 
 
 Surface and Volume Properties
  Accessible surface: 663.006  Positive charged surface: 421.361  Negative charged surface: 232.279  Volume: 380.5
  Hydrophobic surface: 474.041  Hydrophilic surface: 188.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03462757
PUBCHEM-ZINC05962501