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ENAMINE-ZINC06609232

 MMsINC code: MMs01685958
Type: Neutral
Formula: C24H24N4O2
SMILES:   O(CC)c1ccc(NC(=O)Cn2c3c(nc2NCc2ccccc2)cccc3)cc1
InChI:   InChI=1/C24H24N4O2/c1-2-30-20-14-12-19(13-15-20)26-23(29)17-28-22-11-7-6-10-21(22)27-24(28)25-16-18-8-4-3-5-9-18/h3-15H,2,16-17H2,1H3,(H,25,27)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -6.23871  SlogP: 5.2186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814931  Sterimol/B1: 2.57912  Sterimol/B2: 5.10928  Sterimol/B3: 7.0577
  Sterimol/B4: 8.72498  Sterimol/L: 17.5244 
 
 Surface and Volume Properties
  Accessible surface: 734.611  Positive charged surface: 459.28  Negative charged surface: 275.331  Volume: 399.125
  Hydrophobic surface: 630.392  Hydrophilic surface: 104.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.