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NCID-ZINC05810589

 MMsINC code: MMs02500169
Type: Neutral
Formula: C21H22N4O3
SMILES:   O=C1N(CCc2ccccc2)C(=O)/C(=N/N)/C1C(=O)NCCc1ccccc1
InChI:   InChI=1/C21H22N4O3/c22-24-18-17(19(26)23-13-11-15-7-3-1-4-8-15)20(27)25(21(18)28)14-12-16-9-5-2-6-10-16/h1-10,17H,11-14,22H2,(H,23,26)/b24-18-/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.432 g/mol  logS: -4.2931  SlogP: 0.88764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380913  Sterimol/B1: 2.79289  Sterimol/B2: 4.14584  Sterimol/B3: 4.34651
  Sterimol/B4: 8.73663  Sterimol/L: 20.0829 
 
 Surface and Volume Properties
  Accessible surface: 684.412  Positive charged surface: 404.683  Negative charged surface: 279.73  Volume: 365.375
  Hydrophobic surface: 509.408  Hydrophilic surface: 175.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.