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CHEMDIV-ZINC05043932

 MMsINC code: MMs00982880
Type: Ionized
Formula: C24H33FN3O2+
SMILES:   Fc1ccccc1-c1oc(C)c(n1)C[NH+]1CCC(CC1)C(=O)NC1CCC(CC1)C
InChI:   InChI=1/C24H32FN3O2/c1-16-7-9-19(10-8-16)26-23(29)18-11-13-28(14-12-18)15-22-17(2)30-24(27-22)20-5-3-4-6-21(20)25/h3-6,16,18-19H,7-15H2,1-2H3,(H,26,29)/p+1/t16-,19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.545 g/mol  logS: -5.96121  SlogP: 3.54532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660993  Sterimol/B1: 2.34322  Sterimol/B2: 2.87613  Sterimol/B3: 5.55372
  Sterimol/B4: 9.83265  Sterimol/L: 19.8141 
 
 Surface and Volume Properties
  Accessible surface: 732.494  Positive charged surface: 530.234  Negative charged surface: 202.26  Volume: 416.5
  Hydrophobic surface: 654.799  Hydrophilic surface: 77.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00982879
CHEMDIV-ZINC05043932