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ENAMINE-ZINC04929647

 MMsINC code: MMs01565735
Type: Neutral
Formula: C24H24N4O2
SMILES:   O(CC(C)C)c1ccc(cc1)-c1nn(cc1\C=C\1/C(=NNC/1=O)C)-c1ccccc1
InChI:   InChI=1/C24H24N4O2/c1-16(2)15-30-21-11-9-18(10-12-21)23-19(13-22-17(3)25-26-24(22)29)14-28(27-23)20-7-5-4-6-8-20/h4-14,16H,15H2,1-3H3,(H,26,29)/b22-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -6.07088  SlogP: 4.4632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445206  Sterimol/B1: 2.26955  Sterimol/B2: 5.14623  Sterimol/B3: 5.55335
  Sterimol/B4: 8.21669  Sterimol/L: 19.4239 
 
 Surface and Volume Properties
  Accessible surface: 708.508  Positive charged surface: 407.449  Negative charged surface: 301.059  Volume: 398.25
  Hydrophobic surface: 524.029  Hydrophilic surface: 184.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.