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NCID-ZINC01687292

 MMsINC code: MMs02320013
Type: Ionized
Formula: C24H31N2O3+
SMILES:   O1CCN(CC1)C(C([NH+]1CCOCC1)c1cc(ccc1)C)C(=O)c1ccccc1
InChI:   InChI=1/C24H30N2O3/c1-19-6-5-9-21(18-19)22(25-10-14-28-15-11-25)23(26-12-16-29-17-13-26)24(27)20-7-3-2-4-8-20/h2-9,18,22-23H,10-17H2,1H3/p+1/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.523 g/mol  logS: -4.28596  SlogP: 1.63042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265833  Sterimol/B1: 2.71451  Sterimol/B2: 3.18292  Sterimol/B3: 6.24685
  Sterimol/B4: 9.07922  Sterimol/L: 12.8233 
 
 Surface and Volume Properties
  Accessible surface: 649.336  Positive charged surface: 486.531  Negative charged surface: 162.805  Volume: 408.125
  Hydrophobic surface: 600.994  Hydrophilic surface: 48.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs02320012
NCID-ZINC01687292