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CHEMBRIDGE-ZINC01234005

 MMsINC code: MMs00693233
Type: Tautomer
Formula: C25H24N2
SMILES:   [nH]1c2c(CCCC2NCc2ccccc2)c2cc(ccc12)-c1ccccc1
InChI:   InChI=1/C25H24N2/c1-3-8-18(9-4-1)17-26-24-13-7-12-21-22-16-20(19-10-5-2-6-11-19)14-15-23(22)27-25(21)24/h1-6,8-11,14-16,24,26-27H,7,12-13,17H2/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.481 g/mol  logS: -6.34989  SlogP: 6.36397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371201  Sterimol/B1: 2.86232  Sterimol/B2: 2.91721  Sterimol/B3: 4.41726
  Sterimol/B4: 7.93279  Sterimol/L: 19.7933 
 
 Surface and Volume Properties
  Accessible surface: 656.578  Positive charged surface: 380.916  Negative charged surface: 258.609  Volume: 369.875
  Hydrophobic surface: 619.564  Hydrophilic surface: 37.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 0
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Parent related molecule:


MMs00693232
CHEMBRIDGE-ZINC01234005