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PUBCHEM-ZINC05977843

 MMsINC code: MMs03473234
Type: Neutral
Formula: C24H23N3O2
SMILES:   O=C(Nc1ccc(cc1)C(=O)N\N=C(/CCC)\c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H23N3O2/c1-2-9-22(18-10-5-3-6-11-18)26-27-24(29)20-14-16-21(17-15-20)25-23(28)19-12-7-4-8-13-19/h3-8,10-17H,2,9H2,1H3,(H,25,28)(H,27,29)/b26-22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -6.53129  SlogP: 4.8731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185395  Sterimol/B1: 2.45208  Sterimol/B2: 2.98063  Sterimol/B3: 3.73085
  Sterimol/B4: 7.94378  Sterimol/L: 21.7439 
 
 Surface and Volume Properties
  Accessible surface: 703.049  Positive charged surface: 397.13  Negative charged surface: 305.919  Volume: 387.625
  Hydrophobic surface: 586.986  Hydrophilic surface: 116.063
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.