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NCID-ZINC01560627

 MMsINC code: MMs02222999
Type: Neutral
Formula: C19H23N3O2
SMILES:   O=C1NC(C)C(=O)NC1Cc1c2c([nH]c1C(C=C)(C)C)cccc2
InChI:   InChI=1/C19H23N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5-9,11,15,21H,1,10H2,2-4H3,(H,20,24)(H,22,23)/t11-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.412 g/mol  logS: -3.93217  SlogP: 2.17707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103203  Sterimol/B1: 3.32821  Sterimol/B2: 4.19457  Sterimol/B3: 4.27517
  Sterimol/B4: 7.98573  Sterimol/L: 13.6949 
 
 Surface and Volume Properties
  Accessible surface: 548.686  Positive charged surface: 327.646  Negative charged surface: 217.953  Volume: 320.625
  Hydrophobic surface: 344.117  Hydrophilic surface: 204.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: no related molecules available.