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CHEMDIV-ZINC03040569

 MMsINC code: MMs00906915
Type: Neutral
Formula: C25H28N2O
SMILES:   O=C(NC1CCCCC1C)c1c2c(nc(-c3ccccc3)c1CC)cccc2
InChI:   InChI=1/C25H28N2O/c1-3-19-23(25(28)27-21-15-9-7-11-17(21)2)20-14-8-10-16-22(20)26-24(19)18-12-5-4-6-13-18/h4-6,8,10,12-14,16-17,21H,3,7,9,11,15H2,1-2H3,(H,27,28)/t17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.512 g/mol  logS: -6.86333  SlogP: 5.77267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10508  Sterimol/B1: 3.14016  Sterimol/B2: 3.49023  Sterimol/B3: 4.51499
  Sterimol/B4: 9.61881  Sterimol/L: 15.8715 
 
 Surface and Volume Properties
  Accessible surface: 620.341  Positive charged surface: 388.427  Negative charged surface: 225.94  Volume: 387.375
  Hydrophobic surface: 552.035  Hydrophilic surface: 68.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.