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NCID-ZINC04692093

 MMsINC code: MMs02393718
Type: Ionized
Formula: C26H38NO2+
SMILES:   O(C)c1ccc(cc1)C(C(CC)c1ccc(cc1)C(O)C[NH+]1CCCCC1)CC
InChI:   InChI=1/C26H37NO2/c1-4-24(25(5-2)21-13-15-23(29-3)16-14-21)20-9-11-22(12-10-20)26(28)19-27-17-7-6-8-18-27/h9-16,24-26,28H,4-8,17-19H2,1-3H3/p+1/t24-,25+,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.595 g/mol  logS: -6.38611  SlogP: 4.5803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507323  Sterimol/B1: 2.41617  Sterimol/B2: 3.86201  Sterimol/B3: 4.46299
  Sterimol/B4: 8.69503  Sterimol/L: 22.9963 
 
 Surface and Volume Properties
  Accessible surface: 746.137  Positive charged surface: 587.446  Negative charged surface: 158.691  Volume: 440.5
  Hydrophobic surface: 647.973  Hydrophilic surface: 98.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02393717
NCID-ZINC04692093