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PUBCHEM-ZINC06043821

 MMsINC code: MMs03510273
Type: Neutral
Formula: C24H25NO2
SMILES:   Oc1cc2CCC3C4C\C(=C/c5ccncc5)\C(=O)C4(CCC3c2cc1)C
InChI:   InChI=1/C24H25NO2/c1-24-9-6-20-19-5-3-18(26)13-16(19)2-4-21(20)22(24)14-17(23(24)27)12-15-7-10-25-11-8-15/h3,5,7-8,10-13,20-22,26H,2,4,6,9,14H2,1H3/b17-12-/t20-,21+,22+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.469 g/mol  logS: -4.93598  SlogP: 4.90587  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0553129  Sterimol/B1: 2.15482  Sterimol/B2: 3.05163  Sterimol/B3: 4.0609
  Sterimol/B4: 6.6578  Sterimol/L: 18.3983 
 
 Surface and Volume Properties
  Accessible surface: 594.622  Positive charged surface: 415.731  Negative charged surface: 178.89  Volume: 354.125
  Hydrophobic surface: 496.781  Hydrophilic surface: 97.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.