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PUBCHEM-ZINC06043822

 MMsINC code: MMs03510274
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)=158.827 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: 0.0538375  Sterimol/B1: 2.34902  Sterimol/B2: 2.729  Sterimol/B3: 4.17555
  Sterimol/B4: 8.4719  Sterimol/L: 17.3626 
 
 Surface and Volume Properties
  Accessible surface: 592.22  Positive charged surface: 398.303  Negative charged surface: 193.916  Volume: 353.125
  Hydrophobic surface: 474.802  Hydrophilic surface: 117.418
 
 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.