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ASINEX-ZINC03664539

 MMsINC code: MMs00289644
Type: Neutral
Formula: C16H20N4O2
SMILES:   O=C(Nc1cccc(C)c1C)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C16H20N4O2/c1-12-5-3-6-14(13(12)2)19-16(22)15(21)18-7-4-9-20-10-8-17-11-20/h3,5-6,8,10-11H,4,7,9H2,1-2H3,(H,18,21)(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.362 g/mol  logS: -2.88827  SlogP: 1.91134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250699  Sterimol/B1: 3.09717  Sterimol/B2: 3.55231  Sterimol/B3: 3.85953
  Sterimol/B4: 5.22696  Sterimol/L: 19.3262 
 
 Surface and Volume Properties
  Accessible surface: 579.057  Positive charged surface: 399.206  Negative charged surface: 179.851  Volume: 297
  Hydrophobic surface: 453.805  Hydrophilic surface: 125.252
 
 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.