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PUBCHEM-ZINC06032293

 MMsINC code: MMs03505003
Type: Neutral
Formula: C25H37NO2
SMILES:   Oc1cc2c(CC3N(CCC2(C)C3(CCC(=O)CCC2CCCC2)C)C)cc1
InChI:   InChI=1/C25H37NO2/c1-24-14-15-26(3)23(16-19-9-11-21(28)17-22(19)24)25(24,2)13-12-20(27)10-8-18-6-4-5-7-18/h9,11,17-18,23,28H,4-8,10,12-16H2,1-3H3/t23-,24+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.576 g/mol  logS: -5.25644  SlogP: 5.23607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0660494  Sterimol/B1: 1.969  Sterimol/B2: 4.05016  Sterimol/B3: 4.2372
  Sterimol/B4: 7.55955  Sterimol/L: 20.0158 
 
 Surface and Volume Properties
  Accessible surface: 666.826  Positive charged surface: 507.409  Negative charged surface: 159.417  Volume: 404.75
  Hydrophobic surface: 556.534  Hydrophilic surface: 110.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03505004
PUBCHEM-ZINC06032293