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ASINEX-ZINC04985491

 MMsINC code: MMs00422683
Type: Neutral
Formula: C17H19N3O2
SMILES:   O=C(NCCNC(=O)c1ccc(nc1)C)c1ccc(cc1)C
InChI:   InChI=1/C17H19N3O2/c1-12-3-6-14(7-4-12)16(21)18-9-10-19-17(22)15-8-5-13(2)20-11-15/h3-8,11H,9-10H2,1-2H3,(H,18,21)(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.358 g/mol  logS: -3.00065  SlogP: 1.85824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00509978  Sterimol/B1: 2.3783  Sterimol/B2: 2.51215  Sterimol/B3: 3.38332
  Sterimol/B4: 4.78759  Sterimol/L: 20.8184 
 
 Surface and Volume Properties
  Accessible surface: 588.083  Positive charged surface: 370.004  Negative charged surface: 218.079  Volume: 297.875
  Hydrophobic surface: 490.058  Hydrophilic surface: 98.025
 
 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.