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CHEMBRIDGE-ZINC01138961

 MMsINC code: MMs00669246
Type: Neutral
Formula: C21H22N2O3
SMILES:   O(C(=O)C1=NNC(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/h5-12,17-18,22H,4H2,1-3H3/t17-,18+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.02 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: 0.09664  Sterimol/B1: 2.99347  Sterimol/B2: 3.59393  Sterimol/B3: 4.75804
  Sterimol/B4: 8.68446  Sterimol/L: 17.5222 
 
 Surface and Volume Properties
  Accessible surface: 631.026  Positive charged surface: 396.959  Negative charged surface: 234.067  Volume: 346.375
  Hydrophobic surface: 492.279  Hydrophilic surface: 138.747
 
 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.