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COMGENEX-ZINC00700274

 MMsINC code: MMs01125269
Type: Neutral
Formula: C19H23N5O2
SMILES:   O=C(N1CC(CCC1)C(=O)NCCc1ncccc1)c1ncc(nc1)C
InChI:   InChI=1/C19H23N5O2/c1-14-11-23-17(12-22-14)19(26)24-10-4-5-15(13-24)18(25)21-9-7-16-6-2-3-8-20-16/h2-3,6,8,11-12,15H,4-5,7,9-10,13H2,1H3,(H,21,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.426 g/mol  logS: -0.58063  SlogP: 1.39109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271085  Sterimol/B1: 3.35819  Sterimol/B2: 3.37814  Sterimol/B3: 3.74228
  Sterimol/B4: 6.03924  Sterimol/L: 21.405 
 
 Surface and Volume Properties
  Accessible surface: 645.817  Positive charged surface: 480.835  Negative charged surface: 164.982  Volume: 342.375
  Hydrophobic surface: 545.904  Hydrophilic surface: 99.913
 
 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.