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CHEMBRIDGE-ZINC04170531

 MMsINC code: MMs00764436
Type: Neutral
Formula: C14H21N3O2
SMILES:   O=[N+]([O-])c1ccc(cc1)CN1CCN(CC1)C(C)C
InChI:   InChI=1/C14H21N3O2/c1-12(2)16-9-7-15(8-10-16)11-13-3-5-14(6-4-13)17(18)19/h3-6,12H,7-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.341 g/mol  logS: -2.74771  SlogP: 2.3872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119258  Sterimol/B1: 2.78952  Sterimol/B2: 2.89799  Sterimol/B3: 4.45612
  Sterimol/B4: 6.04521  Sterimol/L: 14.8471 
 
 Surface and Volume Properties
  Accessible surface: 504.753  Positive charged surface: 323.476  Negative charged surface: 181.277  Volume: 263.125
  Hydrophobic surface: 374.674  Hydrophilic surface: 130.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00764437
CHEMBRIDGE-ZINC04170531