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ASINEX-ZINC04169558

 MMsINC code: MMs00314397
Type: Neutral
Formula: C19H21N5O
SMILES:   O=C(Nc1ccc(cc1)CC)C(Cc1ccccc1C)c1[nH]nnn1
InChI:   InChI=1/C19H21N5O/c1-3-14-8-10-16(11-9-14)20-19(25)17(18-21-23-24-22-18)12-15-7-5-4-6-13(15)2/h4-11,17H,3,12H2,1-2H3,(H,20,25)(H,21,22,23,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.411 g/mol  logS: -4.36573  SlogP: 3.03546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040884  Sterimol/B1: 2.5069  Sterimol/B2: 3.87729  Sterimol/B3: 3.90271
  Sterimol/B4: 6.66678  Sterimol/L: 18.5813 
 
 Surface and Volume Properties
  Accessible surface: 600.431  Positive charged surface: 329.975  Negative charged surface: 239.752  Volume: 328.625
  Hydrophobic surface: 480.273  Hydrophilic surface: 120.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00314398
ASINEX-ZINC04169558