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ASINEX-ZINC04898471

 MMsINC code: MMs00398688
Type: Neutral
Formula: C17H23N3O2
SMILES:   O=C1NC(=Nc2c1cccc2)CCCC(=O)NC(CC)(C)C
InChI:   InChI=1/C17H23N3O2/c1-4-17(2,3)20-15(21)11-7-10-14-18-13-9-6-5-8-12(13)16(22)19-14/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,20,21)(H,18,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.39 g/mol  logS: -3.51303  SlogP: 2.9351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280044  Sterimol/B1: 3.6233  Sterimol/B2: 3.62501  Sterimol/B3: 4.64857
  Sterimol/B4: 4.96391  Sterimol/L: 18.3049 
 
 Surface and Volume Properties
  Accessible surface: 579.75  Positive charged surface: 393.747  Negative charged surface: 186.002  Volume: 305.125
  Hydrophobic surface: 414.748  Hydrophilic surface: 165.002
 
 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.