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OTAVA-ZINC01986394

 MMsINC code: MMs02577938
Type: Neutral
Formula: C21H22N2O4
SMILES:   O=C1N(CC(C1)C(OC(C(=O)Nc1ccccc1)C)=O)Cc1ccccc1
InChI:   InChI=1/C21H22N2O4/c1-15(20(25)22-18-10-6-3-7-11-18)27-21(26)17-12-19(24)23(14-17)13-16-8-4-2-5-9-16/h2-11,15,17H,12-14H2,1H3,(H,22,25)/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -3.94407  SlogP: 2.8719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415943  Sterimol/B1: 2.60853  Sterimol/B2: 3.0019  Sterimol/B3: 4.58143
  Sterimol/B4: 5.72932  Sterimol/L: 20.0758 
 
 Surface and Volume Properties
  Accessible surface: 660.199  Positive charged surface: 401.104  Negative charged surface: 259.094  Volume: 353.375
  Hydrophobic surface: 528.704  Hydrophilic surface: 131.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.