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CHEMDIV-ZINC02714937

 MMsINC code: MMs00885432
Type: Neutral
Formula: C27H24N4
SMILES:   n1cnc2n(cc(c2c1NCCc1ccccc1)-c1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C27H24N4/c1-20-9-8-14-23(17-20)31-18-24(22-12-6-3-7-13-22)25-26(29-19-30-27(25)31)28-16-15-21-10-4-2-5-11-21/h2-14,17-19H,15-16H2,1H3,(H,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.517 g/mol  logS: -8.36996  SlogP: 6.05049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549458  Sterimol/B1: 2.39952  Sterimol/B2: 5.00435  Sterimol/B3: 5.54008
  Sterimol/B4: 6.96559  Sterimol/L: 20.3793 
 
 Surface and Volume Properties
  Accessible surface: 716.994  Positive charged surface: 438.209  Negative charged surface: 274.229  Volume: 414.5
  Hydrophobic surface: 648.585  Hydrophilic surface: 68.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.