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ASINEX-ZINC04906883

 MMsINC code: MMs00401876
Type: Neutral
Formula: C28H37NO2
SMILES:   OC1CC2=CCC3C4C\C(=C\c5ccc(N(C)C)cc5)\C(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C28H37NO2/c1-27-13-11-22(30)17-20(27)7-10-23-24(27)12-14-28(2)25(23)16-19(26(28)31)15-18-5-8-21(9-6-18)29(3)4/h5-9,15,22-25,30H,10-14,16-17H2,1-4H3/b19-15+/t22-,23+,24-,25+,27-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.609 g/mol  logS: -5.51987  SlogP: 5.6387  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0517722  Sterimol/B1: 2.07874  Sterimol/B2: 5.4155  Sterimol/B3: 5.89074
  Sterimol/B4: 6.19578  Sterimol/L: 18.8254 
 
 Surface and Volume Properties
  Accessible surface: 689.249  Positive charged surface: 497.425  Negative charged surface: 191.824  Volume: 431.125
  Hydrophobic surface: 563.934  Hydrophilic surface: 125.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.