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CHEMDIV-ZINC00427013

 MMsINC code: MMs00851965
Type: Neutral
Formula: C20H28N2O3
SMILES:   O(CC)c1ccccc1CN1C(CCC1=O)(C(=O)NC1CCCC1)C
InChI:   InChI=1/C20H28N2O3/c1-3-25-17-11-7-4-8-15(17)14-22-18(23)12-13-20(22,2)19(24)21-16-9-5-6-10-16/h4,7-8,11,16H,3,5-6,9-10,12-14H2,1-2H3,(H,21,24)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.455 g/mol  logS: -3.49084  SlogP: 3.2916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235557  Sterimol/B1: 2.69272  Sterimol/B2: 2.81172  Sterimol/B3: 6.78553
  Sterimol/B4: 7.92245  Sterimol/L: 14.6565 
 
 Surface and Volume Properties
  Accessible surface: 595.842  Positive charged surface: 417.986  Negative charged surface: 177.856  Volume: 348.75
  Hydrophobic surface: 520.012  Hydrophilic surface: 75.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.