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PUBCHEM-ZINC06316761

 MMsINC code: MMs03670775
Type: Neutral
Formula: C23H27N3O2
SMILES:   O=C(Nc1ccc(cc1)/C(=N\NC(=O)c1cc(ccc1)C)/C)C1CCCCC1
InChI:   InChI=1/C23H27N3O2/c1-16-7-6-10-20(15-16)23(28)26-25-17(2)18-11-13-21(14-12-18)24-22(27)19-8-4-3-5-9-19/h6-7,10-15,19H,3-5,8-9H2,1-2H3,(H,24,27)(H,26,28)/b25-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -6.37484  SlogP: 4.66782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259147  Sterimol/B1: 2.8522  Sterimol/B2: 2.89068  Sterimol/B3: 3.29718
  Sterimol/B4: 9.6014  Sterimol/L: 19.6653 
 
 Surface and Volume Properties
  Accessible surface: 685.649  Positive charged surface: 441.53  Negative charged surface: 244.119  Volume: 383
  Hydrophobic surface: 592.057  Hydrophilic surface: 93.592
 
 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.