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NCID-ZINC01745217

 MMsINC code: MMs02360555
Type: Ionized
Formula: C26H35N2O+
SMILES:   O=C(C([NH+]1CCCCC1)C(NC1CCCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H34N2O/c29-26(22-15-7-2-8-16-22)25(28-19-11-4-12-20-28)24(21-13-5-1-6-14-21)27-23-17-9-3-10-18-23/h1-2,5-8,13-16,23-25,27H,3-4,9-12,17-20H2/p+1/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.579 g/mol  logS: -5.32342  SlogP: 4.0658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.532574  Sterimol/B1: 2.30382  Sterimol/B2: 6.65074  Sterimol/B3: 7.39031
  Sterimol/B4: 8.58857  Sterimol/L: 13.3873 
 
 Surface and Volume Properties
  Accessible surface: 675.833  Positive charged surface: 476.49  Negative charged surface: 199.343  Volume: 426.125
  Hydrophobic surface: 648.298  Hydrophilic surface: 27.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02360554
NCID-ZINC01745217