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NCID-ZINC01729531

 MMsINC code: MMs02352635
Type: Ionized
Formula: C26H38NO+
SMILES:   Oc1c(cc(cc1C[NH+](CC)CC)C1CC(CC(C1)C)(C)C)-c1ccccc1
InChI:   InChI=1/C26H37NO/c1-6-27(7-2)18-23-14-21(22-13-19(3)16-26(4,5)17-22)15-24(25(23)28)20-11-9-8-10-12-20/h8-12,14-15,19,22,28H,6-7,13,16-18H2,1-5H3/p+1/t19-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.596 g/mol  logS: -8.44443  SlogP: 5.6801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143911  Sterimol/B1: 3.91707  Sterimol/B2: 4.41368  Sterimol/B3: 5.23215
  Sterimol/B4: 9.67061  Sterimol/L: 16.7474 
 
 Surface and Volume Properties
  Accessible surface: 724.173  Positive charged surface: 527.783  Negative charged surface: 195.29  Volume: 429.125
  Hydrophobic surface: 597.263  Hydrophilic surface: 126.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02352634
NCID-ZINC01729531