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PUBCHEM-ZINC05535161

 MMsINC code: MMs03300951
Type: Neutral
Formula: C25H33N3O2
SMILES:   OC1CC2=CCC3C4CC\C(=N\NC(=O)c5ccncc5)\C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C25H33N3O2/c1-24-11-7-18(29)15-17(24)3-4-19-20-5-6-22(25(20,2)12-8-21(19)24)27-28-23(30)16-9-13-26-14-10-16/h3,9-10,13-14,18-21,29H,4-8,11-12,15H2,1-2H3,(H,28,30)/b27-22-/t18-,19+,20-,21+,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.558 g/mol  logS: -4.39994  SlogP: 4.4911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824123  Sterimol/B1: 2.06112  Sterimol/B2: 4.27334  Sterimol/B3: 5.79688
  Sterimol/B4: 6.81658  Sterimol/L: 17.4698 
 
 Surface and Volume Properties
  Accessible surface: 641.054  Positive charged surface: 456.048  Negative charged surface: 185.006  Volume: 404.625
  Hydrophobic surface: 485.745  Hydrophilic surface: 155.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.