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NCID-ZINC05217174

 MMsINC code: MMs02449672
Type: Neutral
Formula: C34H38N2O2
SMILES:   O(C(=O)C)C1CC2=CCC3C4Cc5n(nc(c5C4(CCC3C2(CC1)C)C)-c1ccccc1)-
c1ccccc1
InChI:   InChI=1/C34H38N2O2/c1-22(37)38-26-16-18-33(2)24(20-26)14-15-27-28(33)17-19-34(3)29(27)21-30-31(34)32(23-10-6-4-7-11-23)35-36(30)25-12-8-5-9-13-25/h4-14,26-29H,15-21H2,1-3H3/t26-,27-,28-,29-,33-,34+/m1/s1

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Potential Energy
Epot(MMFF94)=258.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.69 g/mol  logS: -9.02534  SlogP: 7.44747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220097  Sterimol/B1: 3.77014  Sterimol/B2: 6.58324  Sterimol/B3: 7.00965
  Sterimol/B4: 7.42785  Sterimol/L: 16.9752 
 
 Surface and Volume Properties
  Accessible surface: 764.357  Positive charged surface: 486.14  Negative charged surface: 278.217  Volume: 509.625
  Hydrophobic surface: 678.801  Hydrophilic surface: 85.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.