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NCID-ZINC01596791

 MMsINC code: MMs02250762
Type: Ionized
Formula: C27H37N2O3+
SMILES:   O1CCN(CC1)C(C([NH+]1CCOCC1)C(=O)c1ccc(cc1)C(C)(C)C)c1ccccc1
InChI:   InChI=1/C27H36N2O3/c1-27(2,3)23-11-9-22(10-12-23)26(30)25(29-15-19-32-20-16-29)24(21-7-5-4-6-8-21)28-13-17-31-18-14-28/h4-12,24-25H,13-20H2,1-3H3/p+1/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.604 g/mol  logS: -5.83162  SlogP: 2.6195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257855  Sterimol/B1: 3.80759  Sterimol/B2: 4.82643  Sterimol/B3: 7.44486
  Sterimol/B4: 7.60727  Sterimol/L: 16.2093 
 
 Surface and Volume Properties
  Accessible surface: 713.658  Positive charged surface: 534.602  Negative charged surface: 179.056  Volume: 462
  Hydrophobic surface: 620.204  Hydrophilic surface: 93.454
 
 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:


MMs02250761
NCID-ZINC01596791