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CHEMDIV-ZINC02940890

 MMsINC code: MMs00895431
Type: Neutral
Formula: C21H22N2O4
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C1N(CCc2ccccc2)C(=O)CC1
InChI:   InChI=1/C21H22N2O4/c24-20-9-7-17(23(20)11-10-15-4-2-1-3-5-15)21(25)22-13-16-6-8-18-19(12-16)27-14-26-18/h1-6,8,12,17H,7,9-11,13-14H2,(H,22,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -3.61459  SlogP: 2.53157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505013  Sterimol/B1: 2.45072  Sterimol/B2: 3.35259  Sterimol/B3: 3.67566
  Sterimol/B4: 10.5053  Sterimol/L: 16.9535 
 
 Surface and Volume Properties
  Accessible surface: 655.959  Positive charged surface: 416.173  Negative charged surface: 239.785  Volume: 350.5
  Hydrophobic surface: 524.491  Hydrophilic surface: 131.468
 
 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.