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COMGENEX-ZINC06766234

 MMsINC code: MMs01201714
Type: Neutral
Formula: C19H22N4O2
SMILES:   o1cccc1-c1nc(NCCC(=O)NC(CC)C)c2c(n1)cccc2
InChI:   InChI=1/C19H22N4O2/c1-3-13(2)21-17(24)10-11-20-18-14-7-4-5-8-15(14)22-19(23-18)16-9-6-12-25-16/h4-9,12-13H,3,10-11H2,1-2H3,(H,21,24)(H,20,22,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.411 g/mol  logS: -5.40593  SlogP: 3.6065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383984  Sterimol/B1: 2.06685  Sterimol/B2: 5.55274  Sterimol/B3: 5.97929
  Sterimol/B4: 7.50093  Sterimol/L: 16.8103 
 
 Surface and Volume Properties
  Accessible surface: 642.645  Positive charged surface: 404.324  Negative charged surface: 233.236  Volume: 335.875
  Hydrophobic surface: 509.439  Hydrophilic surface: 133.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.