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PUBCHEM-ZINC03046251

 MMsINC code: MMs02985577
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C(N1CCc2c1cccc2)C(n1ccnc1)CC(=O)NCCc1ccccc1
InChI:   InChI=1/C23H24N4O2/c28-22(25-12-10-18-6-2-1-3-7-18)16-21(26-15-13-24-17-26)23(29)27-14-11-19-8-4-5-9-20(19)27/h1-9,13,15,17,21H,10-12,14,16H2,(H,25,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -3.84128  SlogP: 2.85794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709  Sterimol/B1: 3.59993  Sterimol/B2: 3.67379  Sterimol/B3: 5.05149
  Sterimol/B4: 6.48922  Sterimol/L: 21.0126 
 
 Surface and Volume Properties
  Accessible surface: 685.977  Positive charged surface: 453.24  Negative charged surface: 232.737  Volume: 384.75
  Hydrophobic surface: 606.659  Hydrophilic surface: 79.318
 
 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.