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NCID-ZINC01666811

 MMsINC code: MMs02302947
Type: Neutral
Formula: C14H22N2O2
SMILES:   O=[N+]([O-])c1ccc(cc1)CCN(CCC)CCC
InChI:   InChI=1/C14H22N2O2/c1-3-10-15(11-4-2)12-9-13-5-7-14(8-6-13)16(17)18/h5-8H,3-4,9-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.342 g/mol  logS: -3.16599  SlogP: 3.25927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670317  Sterimol/B1: 2.44142  Sterimol/B2: 2.54186  Sterimol/B3: 3.77174
  Sterimol/B4: 8.63344  Sterimol/L: 15.2123 
 
 Surface and Volume Properties
  Accessible surface: 526.529  Positive charged surface: 322.112  Negative charged surface: 204.417  Volume: 263.125
  Hydrophobic surface: 398.731  Hydrophilic surface: 127.798
 
 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


MMs02302948
NCID-ZINC01666811