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ENAMINE-ZINC06396924

 MMsINC code: MMs01662835
Type: Ionized
Formula: C29H32NO2-
SMILES:   O=C([O-])c1c2CC(C\C(\c2nc2c1cccc2)=C\c1ccc(cc1)C(C)C)C(CC)(C
)C
InChI:   InChI=1/C29H33NO2/c1-6-29(4,5)22-16-21(15-19-11-13-20(14-12-19)18(2)3)27-24(17-22)26(28(31)32)23-9-7-8-10-25(23)30-27/h7-15,18,22H,6,16-17H2,1-5H3,(H,31,32)/p-1/b21-15+/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.58 g/mol  logS: -9.27453  SlogP: 6.26087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600106  Sterimol/B1: 2.21169  Sterimol/B2: 2.94186  Sterimol/B3: 4.40968
  Sterimol/B4: 11.0256  Sterimol/L: 18.3959 
 
 Surface and Volume Properties
  Accessible surface: 735.595  Positive charged surface: 447.865  Negative charged surface: 282.2  Volume: 450.375
  Hydrophobic surface: 564.557  Hydrophilic surface: 171.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01662834
ENAMINE-ZINC06396924