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ENAMINE-ZINC05071898

 MMsINC code: MMs01583128
Type: Neutral
Formula: C22H17N5O
SMILES:   O=C1NC(C(=C(N1)c1ccccc1)c1[nH]c2c(n1)cccc2)c1ccncc1
InChI:   InChI=1/C22H17N5O/c28-22-26-19(14-6-2-1-3-7-14)18(20(27-22)15-10-12-23-13-11-15)21-24-16-8-4-5-9-17(16)25-21/h1-13,20H,(H,24,25)(H2,26,27,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.412 g/mol  logS: -4.63121  SlogP: 3.9758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219902  Sterimol/B1: 2.46892  Sterimol/B2: 3.94319  Sterimol/B3: 4.44149
  Sterimol/B4: 9.84015  Sterimol/L: 12.3562 
 
 Surface and Volume Properties
  Accessible surface: 596.47  Positive charged surface: 374.034  Negative charged surface: 222.436  Volume: 347.125
  Hydrophobic surface: 469.865  Hydrophilic surface: 126.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.