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PUBCHEM-ZINC04566339

 MMsINC code: MMs03135228
Type: Neutral
Formula: C18H26N2O3
SMILES:   OC(CNC(C)C1C2CCC(C1)CC2)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H26N2O3/c1-12(17-10-13-2-4-14(17)5-3-13)19-11-18(21)15-6-8-16(9-7-15)20(22)23/h6-9,12-14,17-19,21H,2-5,10-11H2,1H3/t12-,13-,14+,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.417 g/mol  logS: -5.14305  SlogP: 3.5281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803648  Sterimol/B1: 2.23494  Sterimol/B2: 3.10446  Sterimol/B3: 4.57613
  Sterimol/B4: 6.39856  Sterimol/L: 17.089 
 
 Surface and Volume Properties
  Accessible surface: 566.046  Positive charged surface: 350.532  Negative charged surface: 215.514  Volume: 314.375
  Hydrophobic surface: 420.454  Hydrophilic surface: 145.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03135229
PUBCHEM-ZINC04566339