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ASINEX-ZINC04985299

 MMsINC code: MMs00422584
Type: Neutral
Formula: C17H20N4O3
SMILES:   O(CCC)c1cc(ccc1)C(=O)NCCNC(=O)c1nccnc1
InChI:   InChI=1/C17H20N4O3/c1-2-10-24-14-5-3-4-13(11-14)16(22)20-8-9-21-17(23)15-12-18-6-7-19-15/h3-7,11-12H,2,8-10H2,1H3,(H,20,22)(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.372 g/mol  logS: -1.68748  SlogP: 1.4252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00508816  Sterimol/B1: 2.37548  Sterimol/B2: 2.3759  Sterimol/B3: 3.80607
  Sterimol/B4: 5.09459  Sterimol/L: 23.0745 
 
 Surface and Volume Properties
  Accessible surface: 634.378  Positive charged surface: 456.895  Negative charged surface: 177.483  Volume: 317.625
  Hydrophobic surface: 476.509  Hydrophilic surface: 157.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.