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PUBCHEM-ZINC06273162

 MMsINC code: MMs03651991
Type: Neutral
Formula: C23H27N3O2
SMILES:   O=C(Nc1cc(ccc1)/C(=N\NC(=O)c1ccc(cc1)C)/C)C1CCCCC1
InChI:   InChI=1/C23H27N3O2/c1-16-11-13-19(14-12-16)23(28)26-25-17(2)20-9-6-10-21(15-20)24-22(27)18-7-4-3-5-8-18/h6,9-15,18H,3-5,7-8H2,1-2H3,(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)=121.081 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: 0.0629082  Sterimol/B1: 2.3989  Sterimol/B2: 3.90059  Sterimol/B3: 4.88883
  Sterimol/B4: 9.00381  Sterimol/L: 19.8692 
 
 Surface and Volume Properties
  Accessible surface: 685.203  Positive charged surface: 442.221  Negative charged surface: 242.982  Volume: 382.25
  Hydrophobic surface: 589.461  Hydrophilic surface: 95.742
 
 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.