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NCID-ZINC05217173

 MMsINC code: MMs02449671
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-/m0/s1

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Potential Energy
Epot(MMFF94)=200.68 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: 0.305418  Sterimol/B1: 3.60262  Sterimol/B2: 5.80179  Sterimol/B3: 7.51553
  Sterimol/B4: 8.87045  Sterimol/L: 16.5969 
 
 Surface and Volume Properties
  Accessible surface: 790.496  Positive charged surface: 493.199  Negative charged surface: 297.297  Volume: 510.875
  Hydrophobic surface: 690.639  Hydrophilic surface: 99.857
 
 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.