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IBS-ZINC04769725

 MMsINC code: MMs01892296
Type: Ionized
Formula: C27H38NO2+
SMILES:   O1CCC2(CC1(CC)C)CCC[NH+](C2)CCC(O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H37NO2/c1-3-25(2)21-26(17-20-30-25)15-10-18-28(22-26)19-16-27(29,23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-9,11-14,29H,3,10,15-22H2,1-2H3/p+1/t25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.606 g/mol  logS: -5.05355  SlogP: 4.2683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860174  Sterimol/B1: 3.6956  Sterimol/B2: 4.68694  Sterimol/B3: 5.01345
  Sterimol/B4: 6.99781  Sterimol/L: 19.2422 
 
 Surface and Volume Properties
  Accessible surface: 728.359  Positive charged surface: 525.521  Negative charged surface: 202.838  Volume: 446
  Hydrophobic surface: 656.494  Hydrophilic surface: 71.865
 
 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:


MMs01892295
IBS-ZINC04769725