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PUBCHEM-ZINC06161054

 MMsINC code: MMs03572322
Type: Neutral
Formula: C27H27N3O2
SMILES:   OC(C1CCN(CC1)C(=O)c1nc2n(c1)C=CC(=C2)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H27N3O2/c1-20-12-15-30-19-24(28-25(30)18-20)26(31)29-16-13-23(14-17-29)27(32,21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-12,15,18-19,23,32H,13-14,16-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -5.10115  SlogP: 4.8705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653967  Sterimol/B1: 3.65611  Sterimol/B2: 4.06964  Sterimol/B3: 4.68666
  Sterimol/B4: 7.65996  Sterimol/L: 18.9274 
 
 Surface and Volume Properties
  Accessible surface: 706.157  Positive charged surface: 432.419  Negative charged surface: 273.738  Volume: 420.125
  Hydrophobic surface: 633.057  Hydrophilic surface: 73.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.