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PUBCHEM-ZINC05139135

 MMsINC code: MMs03211131
Type: Neutral
Formula: C16H18N2O2
SMILES:   OC(=O)c1cccnc1Nc1cc(ccc1)CCCC
InChI:   InChI=1/C16H18N2O2/c1-2-3-6-12-7-4-8-13(11-12)18-15-14(16(19)20)9-5-10-17-15/h4-5,7-11H,2-3,6H2,1H3,(H,17,18)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.332 g/mol  logS: -4.0473  SlogP: 3.86597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697269  Sterimol/B1: 2.09775  Sterimol/B2: 4.14663  Sterimol/B3: 4.67853
  Sterimol/B4: 6.3613  Sterimol/L: 15.6541 
 
 Surface and Volume Properties
  Accessible surface: 529.274  Positive charged surface: 356.197  Negative charged surface: 173.077  Volume: 269.375
  Hydrophobic surface: 402.023  Hydrophilic surface: 127.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03211132
PUBCHEM-ZINC05139135