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ENAMINE-ZINC06657598

 MMsINC code: MMs01694774
Type: Neutral
Formula: C21H19N5O
SMILES:   O=C(NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)c1ncc(nc1)C
InChI:   InChI=1/C21H19N5O/c1-14-12-23-19(13-22-14)21(27)26-18(11-15-7-3-2-4-8-15)20-24-16-9-5-6-10-17(16)25-20/h2-10,12-13,18H,11H2,1H3,(H,24,25)(H,26,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.417 g/mol  logS: -3.32983  SlogP: 3.47059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802812  Sterimol/B1: 2.18681  Sterimol/B2: 3.68567  Sterimol/B3: 3.99159
  Sterimol/B4: 10.7643  Sterimol/L: 16.7062 
 
 Surface and Volume Properties
  Accessible surface: 624.931  Positive charged surface: 409.067  Negative charged surface: 215.864  Volume: 343.75
  Hydrophobic surface: 536.756  Hydrophilic surface: 88.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.