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CHEMDIV-ZINC04584195

 MMsINC code: MMs00938524
Type: Ionized
Formula: C26H38NO2+
SMILES:   O1CC[NH+](CC1)CC(C(O)(CCC(C)C)c1ccc(cc1)CC)c1ccccc1
InChI:   InChI=1/C26H37NO2/c1-4-22-10-12-24(13-11-22)26(28,15-14-21(2)3)25(23-8-6-5-7-9-23)20-27-16-18-29-19-17-27/h5-13,21,25,28H,4,14-20H2,1-3H3/p+1/t25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.595 g/mol  logS: -6.08859  SlogP: 3.88317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169846  Sterimol/B1: 2.40608  Sterimol/B2: 3.84231  Sterimol/B3: 5.28146
  Sterimol/B4: 11.6223  Sterimol/L: 15.6709 
 
 Surface and Volume Properties
  Accessible surface: 713.613  Positive charged surface: 542.649  Negative charged surface: 170.964  Volume: 439
  Hydrophobic surface: 611.457  Hydrophilic surface: 102.156
 
 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:


MMs00938523
CHEMDIV-ZINC04584195