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ASINEX-ZINC04169567

 MMsINC code: MMs00314415
Type: Neutral
Formula: C20H23N5O
SMILES:   O=C(Nc1cc(ccc1C)C)C(Cc1ccc(cc1)CC)c1[nH]nnn1
InChI:   InChI=1/C20H23N5O/c1-4-15-7-9-16(10-8-15)12-17(19-22-24-25-23-19)20(26)21-18-11-13(2)5-6-14(18)3/h5-11,17H,4,12H2,1-3H3,(H,21,26)(H,22,23,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.438 g/mol  logS: -4.5262  SlogP: 3.34388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406427  Sterimol/B1: 3.1981  Sterimol/B2: 3.49399  Sterimol/B3: 4.20211
  Sterimol/B4: 6.22456  Sterimol/L: 18.7759 
 
 Surface and Volume Properties
  Accessible surface: 619.659  Positive charged surface: 353.87  Negative charged surface: 236.152  Volume: 347
  Hydrophobic surface: 510.558  Hydrophilic surface: 109.101
 
 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


MMs00314416
ASINEX-ZINC04169567