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NCID-ZINC01613792

 MMsINC code: MMs02263823
Type: Neutral
Formula: C18H24N2O2
SMILES:   [O-][n+]1c2CCCCCCCCCCc2[n+]([O-])c2c1cccc2
InChI:   InChI=1/C18H24N2O2/c21-19-15-11-7-5-3-1-2-4-6-8-12-16(15)20(22)18-14-10-9-13-17(18)19/h9-10,13-14H,1-8,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.402 g/mol  logS: -5.37026  SlogP: 3.32594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068883  Sterimol/B1: 2.90268  Sterimol/B2: 3.40035  Sterimol/B3: 4.14291
  Sterimol/B4: 5.88276  Sterimol/L: 14.4332 
 
 Surface and Volume Properties
  Accessible surface: 511.462  Positive charged surface: 312.95  Negative charged surface: 198.512  Volume: 303.375
  Hydrophobic surface: 455.657  Hydrophilic surface: 55.805
 
 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: no related molecules available.