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CHEMDIV-ZINC04669068

 MMsINC code: MMs00940739
Type: Neutral
Formula: C25H23N3O
SMILES:   O=C(NC(CCc1ccccc1)C)c1cc(nc2c1cccc2)-c1ncccc1
InChI:   InChI=1/C25H23N3O/c1-18(14-15-19-9-3-2-4-10-19)27-25(29)21-17-24(23-13-7-8-16-26-23)28-22-12-6-5-11-20(21)22/h2-13,16-18H,14-15H2,1H3,(H,27,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.479 g/mol  logS: -5.58374  SlogP: 5.04787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659846  Sterimol/B1: 2.25954  Sterimol/B2: 3.27584  Sterimol/B3: 5.52086
  Sterimol/B4: 10.6106  Sterimol/L: 17.086 
 
 Surface and Volume Properties
  Accessible surface: 691.383  Positive charged surface: 412.472  Negative charged surface: 273.343  Volume: 387.5
  Hydrophobic surface: 616.03  Hydrophilic surface: 75.353
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.