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SPECS-ZINC04178694

 MMsINC code: MMs03937888
Type: Neutral
Formula: C25H34N2O2
SMILES:   OC1CC2=CCC3C4C\C(=C\c5cn(nc5C)C)\C(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C25H34N2O2/c1-15-17(14-27(4)26-15)11-16-12-22-20-6-5-18-13-19(28)7-9-24(18,2)21(20)8-10-25(22,3)23(16)29/h5,11,14,19-22,28H,6-10,12-13H2,1-4H3/b16-11-/t19-,20+,21-,22+,24+,25+/m1/s1

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Potential Energy
Epot(MMFF94)=156.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.559 g/mol  logS: -4.2359  SlogP: 4.97382  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0736998  Sterimol/B1: 2.19415  Sterimol/B2: 3.00688  Sterimol/B3: 4.72148
  Sterimol/B4: 7.08108  Sterimol/L: 18.4204 
 
 Surface and Volume Properties
  Accessible surface: 643.303  Positive charged surface: 471.263  Negative charged surface: 172.04  Volume: 399
  Hydrophobic surface: 508.777  Hydrophilic surface: 134.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.