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ASINEX-ZINC04726082

 MMsINC code: MMs00366737
Type: Neutral
Formula: C16H20N4O2
SMILES:   O=C(NCc1ccc(cc1)C)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C16H20N4O2/c1-13-3-5-14(6-4-13)11-19-16(22)15(21)18-7-2-9-20-10-8-17-12-20/h3-6,8,10,12H,2,7,9,11H2,1H3,(H,18,21)(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.362 g/mol  logS: -2.67184  SlogP: 1.54702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342103  Sterimol/B1: 2.48397  Sterimol/B2: 2.94251  Sterimol/B3: 4.25594
  Sterimol/B4: 4.74773  Sterimol/L: 21.1368 
 
 Surface and Volume Properties
  Accessible surface: 609.08  Positive charged surface: 420.36  Negative charged surface: 188.721  Volume: 300.25
  Hydrophobic surface: 461.98  Hydrophilic surface: 147.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.