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ENAMINE-ZINC05695877

 MMsINC code: MMs01634883
Type: Neutral
Formula: C23H22FN5O
SMILES:   Fc1cc(ccc1)C1(CCCC1)C(=O)Nc1n(nc(c1)C)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H22FN5O/c1-15-13-20(29(28-15)22-25-18-9-2-3-10-19(18)26-22)27-21(30)23(11-4-5-12-23)16-7-6-8-17(24)14-16/h2-3,6-10,13-14H,4-5,11-12H2,1H3,(H,25,26)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.461 g/mol  logS: -6.84326  SlogP: 4.64662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218103  Sterimol/B1: 2.03449  Sterimol/B2: 4.76329  Sterimol/B3: 5.68551
  Sterimol/B4: 11.4341  Sterimol/L: 14.7108 
 
 Surface and Volume Properties
  Accessible surface: 661.536  Positive charged surface: 382.489  Negative charged surface: 279.047  Volume: 377.75
  Hydrophobic surface: 606.272  Hydrophilic surface: 55.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.