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ENAMINE-ZINC03399596

 MMsINC code: MMs01419230
Type: Neutral
Formula: C16H25N3O2
SMILES:   O=C(NCCCN(CC)CC)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C16H25N3O2/c1-4-19(5-2)12-6-11-17-16(21)14-7-9-15(10-8-14)18-13(3)20/h7-10H,4-6,11-12H2,1-3H3,(H,17,21)(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.395 g/mol  logS: -2.49454  SlogP: 2.1067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278163  Sterimol/B1: 2.36135  Sterimol/B2: 2.90248  Sterimol/B3: 4.77233
  Sterimol/B4: 6.1004  Sterimol/L: 19.2851 
 
 Surface and Volume Properties
  Accessible surface: 595.043  Positive charged surface: 413.882  Negative charged surface: 181.161  Volume: 305.125
  Hydrophobic surface: 456.249  Hydrophilic surface: 138.794
 
 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


MMs01419231
ENAMINE-ZINC03399596