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KEYORGANICS-ZINC04105181

 MMsINC code: MMs02122981
Type: Neutral
Formula: C24H33BrNO+
SMILES:   Brc1ccc(cc1)C[N+]1(CCC(CC1)c1ccccc1)CC(O)CCCC
InChI:   InChI=1/C24H33BrNO/c1-2-3-9-24(27)19-26(18-20-10-12-23(25)13-11-20)16-14-22(15-17-26)21-7-5-4-6-8-21/h4-8,10-13,22,24,27H,2-3,9,14-19H2,1H3/q+1/t22-,24-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.438 g/mol  logS: -5.82953  SlogP: 6.161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116085  Sterimol/B1: 3.48192  Sterimol/B2: 4.25922  Sterimol/B3: 7.68212
  Sterimol/B4: 8.34713  Sterimol/L: 16.2302 
 
 Surface and Volume Properties
  Accessible surface: 686.248  Positive charged surface: 413.262  Negative charged surface: 272.986  Volume: 413.375
  Hydrophobic surface: 631.244  Hydrophilic surface: 55.004
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.