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ENAMINE-ZINC06653321

 MMsINC code: MMs01693616
Type: Neutral
Formula: C20H22N4O3
SMILES:   OC(CNc1nc2c(n1CC(=O)Nc1cc(ccc1)C(=O)C)cccc2)C
InChI:   InChI=1/C20H22N4O3/c1-13(25)11-21-20-23-17-8-3-4-9-18(17)24(20)12-19(27)22-16-7-5-6-15(10-16)14(2)26/h3-10,13,25H,11-12H2,1-2H3,(H,21,23)(H,22,27)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.421 g/mol  logS: -4.53016  SlogP: 2.9367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167496  Sterimol/B1: 2.4484  Sterimol/B2: 4.39878  Sterimol/B3: 4.47424
  Sterimol/B4: 11.8365  Sterimol/L: 14.0923 
 
 Surface and Volume Properties
  Accessible surface: 662.898  Positive charged surface: 413.653  Negative charged surface: 249.245  Volume: 353.125
  Hydrophobic surface: 486.038  Hydrophilic surface: 176.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.