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PUBCHEM-ZINC00787543

 MMsINC code: MMs02738235
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C(Nc1c(cccc1NC(=O)NCc1ccccc1)C)NCc1ccccc1
InChI:   InChI=1/C23H24N4O2/c1-17-9-8-14-20(26-22(28)24-15-18-10-4-2-5-11-18)21(17)27-23(29)25-16-19-12-6-3-7-13-19/h2-14H,15-16H2,1H3,(H2,24,26,28)(H2,25,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -5.16777  SlogP: 5.17122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674318  Sterimol/B1: 2.573  Sterimol/B2: 4.48604  Sterimol/B3: 6.56978
  Sterimol/B4: 8.27956  Sterimol/L: 15.9316 
 
 Surface and Volume Properties
  Accessible surface: 665.005  Positive charged surface: 392.409  Negative charged surface: 272.595  Volume: 386
  Hydrophobic surface: 565.703  Hydrophilic surface: 99.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.