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ENAMINE-ZINC06601461

 MMsINC code: MMs01682972
Type: Neutral
Formula: C27H25N3O2
SMILES:   O=C(NCC(=O)Nc1c(cccc1C)C)c1cc(nc2c1cc(cc2)C)-c1ccccc1
InChI:   InChI=1/C27H25N3O2/c1-17-12-13-23-21(14-17)22(15-24(29-23)20-10-5-4-6-11-20)27(32)28-16-25(31)30-26-18(2)8-7-9-19(26)3/h4-15H,16H2,1-3H3,(H,28,32)(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -7.30602  SlogP: 5.19556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580414  Sterimol/B1: 1.97511  Sterimol/B2: 4.58659  Sterimol/B3: 4.76388
  Sterimol/B4: 12.9418  Sterimol/L: 18.1218 
 
 Surface and Volume Properties
  Accessible surface: 745.073  Positive charged surface: 426.092  Negative charged surface: 308.609  Volume: 420.375
  Hydrophobic surface: 656.265  Hydrophilic surface: 88.808
 
 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.