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CHEMBRIDGE-ZINC04988352

 MMsINC code: MMs00820689
Type: Neutral
Formula: C15H20N2O2
SMILES:   O=[N+]([O-])c1ccccc1\C=C\CN1CC(CCC1)C
InChI:   InChI=1/C15H20N2O2/c1-13-6-4-10-16(12-13)11-5-8-14-7-2-3-9-15(14)17(18)19/h2-3,5,7-9,13H,4,6,10-12H2,1H3/b8-5+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.337 g/mol  logS: -3.5083  SlogP: 3.3399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553007  Sterimol/B1: 2.78405  Sterimol/B2: 3.74672  Sterimol/B3: 4.10296
  Sterimol/B4: 5.58596  Sterimol/L: 15.3357 
 
 Surface and Volume Properties
  Accessible surface: 508.851  Positive charged surface: 315.601  Negative charged surface: 193.25  Volume: 263.875
  Hydrophobic surface: 398.148  Hydrophilic surface: 110.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00820690
CHEMBRIDGE-ZINC04988352