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CHEMDIV-ZINC06806511

 MMsINC code: MMs01033869
Type: Tautomer
Formula: C23H24N4O4
SMILES:   O(C)c1cc(N/C(/O)=C\C(=O)Nc2cc3c(N=C4N(CCCCC4)C3=O)cc2)ccc1
InChI:   InChI=1/C23H24N4O4/c1-31-17-7-5-6-15(12-17)24-21(28)14-22(29)25-16-9-10-19-18(13-16)23(30)27-11-4-2-3-8-20(27)26-19/h5-7,9-10,12-14,24,28H,2-4,8,11H2,1H3,(H,25,29)/b21-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -4.80066  SlogP: 4.205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632071  Sterimol/B1: 2.52572  Sterimol/B2: 3.4508  Sterimol/B3: 4.57096
  Sterimol/B4: 10.0163  Sterimol/L: 17.9258 
 
 Surface and Volume Properties
  Accessible surface: 699.226  Positive charged surface: 485.706  Negative charged surface: 213.52  Volume: 393.875
  Hydrophobic surface: 553.213  Hydrophilic surface: 146.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs01033866
CHEMDIV-ZINC06806511