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NCID-ZINC01578614

 MMsINC code: MMs02236594
Type: Neutral
Formula: C20H22N4O3
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(N)Cc1c2c([nH]c1)cccc2)C(=O)N
InChI:   InChI=1/C20H22N4O3/c21-16(10-13-11-23-17-4-2-1-3-15(13)17)20(27)24-18(19(22)26)9-12-5-7-14(25)8-6-12/h1-8,11,16,18,23,25H,9-10,21H2,(H2,22,26)(H,24,27)/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.421 g/mol  logS: -3.31972  SlogP: 0.95604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172881  Sterimol/B1: 2.47835  Sterimol/B2: 5.80813  Sterimol/B3: 6.13053
  Sterimol/B4: 6.82904  Sterimol/L: 14.9136 
 
 Surface and Volume Properties
  Accessible surface: 616.431  Positive charged surface: 362.853  Negative charged surface: 249.396  Volume: 348.625
  Hydrophobic surface: 353.44  Hydrophilic surface: 262.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02236595
NCID-ZINC01578614