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PUBCHEM-ZINC06272747

 MMsINC code: MMs03651623
Type: Neutral
Formula: C23H34N2O4
SMILES:   OC1C2(CCC(C2(C)C)C1CC(=O)NC(C(=O)N(Cc1ccccc1)C)CO)C
InChI:   InChI=1/C23H34N2O4/c1-22(2)17-10-11-23(22,3)20(28)16(17)12-19(27)24-18(14-26)21(29)25(4)13-15-8-6-5-7-9-15/h5-9,16-18,20,26,28H,10-14H2,1-4H3,(H,24,27)/t16-,17+,18+,20-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.535 g/mol  logS: -3.75207  SlogP: 2.2118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731575  Sterimol/B1: 3.29516  Sterimol/B2: 3.89622  Sterimol/B3: 5.06388
  Sterimol/B4: 6.49117  Sterimol/L: 18.4095 
 
 Surface and Volume Properties
  Accessible surface: 680.988  Positive charged surface: 480.112  Negative charged surface: 200.876  Volume: 405.625
  Hydrophobic surface: 497.003  Hydrophilic surface: 183.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.