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NCID-ZINC01700116

 MMsINC code: MMs02329967
Type: Ionized
Formula: C32H48NO+
SMILES:   OC(C[NH+](CCCC(C)C)CCCC(C)C)c1cc(c2c(c1)c1c(cc(cc1)C(C)C)cc2
)C
InChI:   InChI=1/C32H47NO/c1-22(2)10-8-16-33(17-9-11-23(3)4)21-32(34)28-18-25(7)29-14-13-27-19-26(24(5)6)12-15-30(27)31(29)20-28/h12-15,18-20,22-24,32,34H,8-11,16-17,21H2,1-7H3/p+1/t32-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.742 g/mol  logS: -10.9127  SlogP: 7.31102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446237  Sterimol/B1: 2.41841  Sterimol/B2: 2.99155  Sterimol/B3: 5.62888
  Sterimol/B4: 12.2656  Sterimol/L: 20.4214 
 
 Surface and Volume Properties
  Accessible surface: 891.924  Positive charged surface: 635.321  Negative charged surface: 234.603  Volume: 531.125
  Hydrophobic surface: 742.403  Hydrophilic surface: 149.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02329966
NCID-ZINC01700116