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IBS-ZINC02109640

 MMsINC code: MMs01787224
Type: Neutral
Formula: C23H23N3O3
SMILES:   O(C)c1cc(ccc1)CN1CC(=O)N2CCc3c([nH]c4c3cccc4)C2(C)C1=O
InChI:   InChI=1/C23H23N3O3/c1-23-21-18(17-8-3-4-9-19(17)24-21)10-11-26(23)20(27)14-25(22(23)28)13-15-6-5-7-16(12-15)29-2/h3-9,12,24H,10-11,13-14H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -4.41262  SlogP: 3.39667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218006  Sterimol/B1: 2.63283  Sterimol/B2: 2.69742  Sterimol/B3: 5.63889
  Sterimol/B4: 8.75847  Sterimol/L: 14.6044 
 
 Surface and Volume Properties
  Accessible surface: 629.588  Positive charged surface: 420.003  Negative charged surface: 203.909  Volume: 372.5
  Hydrophobic surface: 531.406  Hydrophilic surface: 98.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.