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CHEMBRIDGE-ZINC02648820

 MMsINC code: MMs00712849
Type: Neutral
Formula: C28H40N2O
SMILES:   Oc1c(cc(cc1C(C)(C)C)CN1CCN(CC1)C\C=C\c1ccccc1)C(C)(C)C
InChI:   InChI=1/C28H40N2O/c1-27(2,3)24-19-23(20-25(26(24)31)28(4,5)6)21-30-17-15-29(16-18-30)14-10-13-22-11-8-7-9-12-22/h7-13,19-20,31H,14-18,21H2,1-6H3/b13-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.641 g/mol  logS: -6.62709  SlogP: 6.0846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744208  Sterimol/B1: 2.54605  Sterimol/B2: 3.66535  Sterimol/B3: 5.14996
  Sterimol/B4: 8.86554  Sterimol/L: 20.4043 
 
 Surface and Volume Properties
  Accessible surface: 773.975  Positive charged surface: 538.169  Negative charged surface: 235.806  Volume: 459.75
  Hydrophobic surface: 633.712  Hydrophilic surface: 140.263
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00712850
CHEMBRIDGE-ZINC02648820