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PUBCHEM-ZINC06186833

 MMsINC code: MMs03587919
Type: Neutral
Formula: C23H34N2O4
SMILES:   OCC1N(Cc2c(C1)cccc2)C(=O)CC(CC=C)C(=O)NC(C(C)(C)C)CO
InChI:   InChI=1/C23H34N2O4/c1-5-8-17(22(29)24-20(15-27)23(2,3)4)12-21(28)25-13-18-10-7-6-9-16(18)11-19(25)14-26/h5-7,9-10,17,19-20,26-27H,1,8,11-15H2,2-4H3,(H,24,29)/t17-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.535 g/mol  logS: -2.95235  SlogP: 2.30417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950284  Sterimol/B1: 3.67339  Sterimol/B2: 3.81968  Sterimol/B3: 3.89559
  Sterimol/B4: 9.44435  Sterimol/L: 15.6226 
 
 Surface and Volume Properties
  Accessible surface: 697.655  Positive charged surface: 482.591  Negative charged surface: 215.064  Volume: 408.125
  Hydrophobic surface: 499.692  Hydrophilic surface: 197.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.