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PUBCHEM-ZINC00631881

 MMsINC code: MMs02716275
Type: Neutral
Formula: C21H22N2O3
SMILES:   O(C(=O)C1NN=C(C(=O)c2ccc(cc2)C)C1c1ccc(cc1)C)CC
InChI:   InChI=1/C21H22N2O3/c1-4-26-21(25)19-17(15-9-5-13(2)6-10-15)18(22-23-19)20(24)16-11-7-14(3)8-12-16/h5-12,17,19,23H,4H2,1-3H3/t17-,19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -5.34919  SlogP: 3.16084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851902  Sterimol/B1: 2.76201  Sterimol/B2: 3.18739  Sterimol/B3: 4.19231
  Sterimol/B4: 9.85803  Sterimol/L: 17.2231 
 
 Surface and Volume Properties
  Accessible surface: 648.616  Positive charged surface: 404.674  Negative charged surface: 243.943  Volume: 345
  Hydrophobic surface: 527.438  Hydrophilic surface: 121.178
 
 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.