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NCID-ZINC01608383

 MMsINC code: MMs02259858
Type: Ionized
Formula: C22H30N2O2+2
SMILES:   O=C(C([NH3+])CCCCCCC([NH3+])C(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H28N2O2/c23-19(21(25)17-11-5-3-6-12-17)15-9-1-2-10-16-20(24)22(26)18-13-7-4-8-14-18/h3-8,11-14,19-20H,1-2,9-10,15-16,23-24H2/p+2/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.494 g/mol  logS: -4.9605  SlogP: 2.3138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520132  Sterimol/B1: 2.47309  Sterimol/B2: 3.0305  Sterimol/B3: 4.86245
  Sterimol/B4: 7.49805  Sterimol/L: 19.8682 
 
 Surface and Volume Properties
  Accessible surface: 700.755  Positive charged surface: 471.983  Negative charged surface: 228.773  Volume: 382.75
  Hydrophobic surface: 527.451  Hydrophilic surface: 173.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02259857
NCID-ZINC01608383