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CHEMDIV-ZINC05339669

 MMsINC code: MMs00995735
Type: Neutral
Formula: C22H23N3O4
SMILES:   O(C)c1cc(ccc1O)C1N(CCCC)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C22H23N3O4/c1-3-4-11-25-21(13-9-10-16(27)17(12-13)29-2)18-19(23-24-20(18)22(25)28)14-7-5-6-8-15(14)26/h5-10,12,21,26-27H,3-4,11H2,1-2H3,(H,23,24)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=136.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -4.67014  SlogP: 3.9373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123696  Sterimol/B1: 3.95227  Sterimol/B2: 4.11695  Sterimol/B3: 5.87275
  Sterimol/B4: 6.55906  Sterimol/L: 16.1581 
 
 Surface and Volume Properties
  Accessible surface: 611.379  Positive charged surface: 414.459  Negative charged surface: 196.92  Volume: 368.125
  Hydrophobic surface: 386.863  Hydrophilic surface: 224.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.