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CHEMDIV-ZINC04034773

 MMsINC code: MMs00923362
Type: Neutral
Formula: C23H34N2O4
SMILES:   O(CC)c1cc(ccc1OCC)CCNC(=O)C1N(C2CCCCC2)C(=O)CC1
InChI:   InChI=1/C23H34N2O4/c1-3-28-20-12-10-17(16-21(20)29-4-2)14-15-24-23(27)19-11-13-22(26)25(19)18-8-6-5-7-9-18/h10,12,16,18-19H,3-9,11,13-15H2,1-2H3,(H,24,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.535 g/mol  logS: -4.11791  SlogP: 3.46637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771  Sterimol/B1: 2.26041  Sterimol/B2: 4.75923  Sterimol/B3: 6.10679
  Sterimol/B4: 7.08232  Sterimol/L: 20.0759 
 
 Surface and Volume Properties
  Accessible surface: 753.268  Positive charged surface: 561.953  Negative charged surface: 191.315  Volume: 411.625
  Hydrophobic surface: 638.276  Hydrophilic surface: 114.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.