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PUBCHEM-ZINC03136034

 MMsINC code: MMs02999932
Type: Neutral
Formula: C21H22N2O3
SMILES:   O(CC)c1ccc(cc1)C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C21H22N2O3/c1-3-26-14-10-8-13(9-11-14)19-20-16(12-18(23-19)21(24)25-2)15-6-4-5-7-17(15)22-20/h4-11,18-19,22-23H,3,12H2,1-2H3/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -4.30573  SlogP: 3.43877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974463  Sterimol/B1: 2.49501  Sterimol/B2: 5.50071  Sterimol/B3: 6.38216
  Sterimol/B4: 7.93692  Sterimol/L: 16.323 
 
 Surface and Volume Properties
  Accessible surface: 632.97  Positive charged surface: 420.343  Negative charged surface: 206.91  Volume: 343.625
  Hydrophobic surface: 539.784  Hydrophilic surface: 93.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02999933
PUBCHEM-ZINC03136034