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CHEMDIV-ZINC06744314

 MMsINC code: MMs01008643
Type: Ionized
Formula: C26H38NO2+
SMILES:   O(C)c1ccc(cc1)C(O)(C(C[NH+]1CCCCC1)c1ccccc1)CCC(C)C
InChI:   InChI=1/C26H37NO2/c1-21(2)16-17-26(28,23-12-14-24(29-3)15-13-23)25(22-10-6-4-7-11-22)20-27-18-8-5-9-19-27/h4,6-7,10-15,21,25,28H,5,8-9,16-20H2,1-3H3/p+1/t25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.595 g/mol  logS: -5.6125  SlogP: 4.4831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143946  Sterimol/B1: 3.48202  Sterimol/B2: 3.67587  Sterimol/B3: 4.45156
  Sterimol/B4: 11.8738  Sterimol/L: 16.1098 
 
 Surface and Volume Properties
  Accessible surface: 716.438  Positive charged surface: 548.236  Negative charged surface: 168.202  Volume: 441.375
  Hydrophobic surface: 642.171  Hydrophilic surface: 74.267
 
 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:


MMs01008642
CHEMDIV-ZINC06744314