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NCID-ZINC01858493

 MMsINC code: MMs02372829
Type: Neutral
Formula: C22H22N2O4
SMILES:   O(C(=O)CC1c2c(NC1c1[nH]c3c(cccc3)c1CC(OC)=O)cccc2)C
InChI:   InChI=1/C22H22N2O4/c1-27-19(25)11-15-13-7-3-5-9-17(13)23-21(15)22-16(12-20(26)28-2)14-8-4-6-10-18(14)24-22/h3-10,15,21,23-24H,11-12H2,1-2H3/t15-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -4.18378  SlogP: 3.79237  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.22307  Sterimol/B1: 2.37483  Sterimol/B2: 2.57405  Sterimol/B3: 6.81213
  Sterimol/B4: 9.6314  Sterimol/L: 14.3237 
 
 Surface and Volume Properties
  Accessible surface: 648.638  Positive charged surface: 437.969  Negative charged surface: 207.051  Volume: 360.75
  Hydrophobic surface: 549.297  Hydrophilic surface: 99.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.