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IBS-ZINC02398810

 MMsINC code: MMs01851122
Type: Neutral
Formula: C19H19N3O3
SMILES:   O(C)c1ccc(cc1)C1CC(=O)c2c(nc(nc2)NC(=O)C2CC2)C1
InChI:   InChI=1/C19H19N3O3/c1-25-14-6-4-11(5-7-14)13-8-16-15(17(23)9-13)10-20-19(21-16)22-18(24)12-2-3-12/h4-7,10,12-13H,2-3,8-9H2,1H3,(H,20,21,22,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.379 g/mol  logS: -3.67836  SlogP: 2.74637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415679  Sterimol/B1: 2.32217  Sterimol/B2: 2.53016  Sterimol/B3: 4.65953
  Sterimol/B4: 7.42957  Sterimol/L: 19.9871 
 
 Surface and Volume Properties
  Accessible surface: 610.837  Positive charged surface: 421.12  Negative charged surface: 189.718  Volume: 320.25
  Hydrophobic surface: 439.613  Hydrophilic surface: 171.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.