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NCID-ZINC01687307

 MMsINC code: MMs02320041
Type: Ionized
Formula: C26H35N2O3+
SMILES:   O1CCN(CC1)C(C([NH+]1CCOCC1)c1ccc(cc1)C(C)C)C(=O)c1ccccc1
InChI:   InChI=1/C26H34N2O3/c1-20(2)21-8-10-22(11-9-21)24(27-12-16-30-17-13-27)25(28-14-18-31-19-15-28)26(29)23-6-4-3-5-7-23/h3-11,20,24-25H,12-19H2,1-2H3/p+1/t24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.577 g/mol  logS: -5.3164  SlogP: 2.4454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169326  Sterimol/B1: 3.92471  Sterimol/B2: 4.58288  Sterimol/B3: 4.67483
  Sterimol/B4: 9.4222  Sterimol/L: 15.7542 
 
 Surface and Volume Properties
  Accessible surface: 709.68  Positive charged surface: 528.196  Negative charged surface: 181.484  Volume: 445.875
  Hydrophobic surface: 620.712  Hydrophilic surface: 88.968
 
 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:


MMs02320040
NCID-ZINC01687307