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NCID-ZINC01666535

 MMsINC code: MMs02302732
Type: Neutral
Formula: C12H18N2O2
SMILES:   O=[N+]([O-])c1ccc(cc1)CCN(CC)CC
InChI:   InChI=1/C12H18N2O2/c1-3-13(4-2)10-9-11-5-7-12(8-6-11)14(15)16/h5-8H,3-4,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.288 g/mol  logS: -2.76245  SlogP: 2.47907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687386  Sterimol/B1: 2.16996  Sterimol/B2: 2.97224  Sterimol/B3: 3.56637
  Sterimol/B4: 6.32905  Sterimol/L: 14.3092 
 
 Surface and Volume Properties
  Accessible surface: 462.836  Positive charged surface: 272.461  Negative charged surface: 190.375  Volume: 227.75
  Hydrophobic surface: 335.184  Hydrophilic surface: 127.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02302733
NCID-ZINC01666535