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AURORAFEINCHEMIE-ZINC03999748

 MMsINC code: MMs00460215
Type: Ionized
Formula: C25H34FN2O2+
SMILES:   Fc1ccccc1N1CC[NH+](CC1)CC1C2C(OC1=O)CC1(C(C2)C(CCC1)=C)C
InChI:   InChI=1/C25H33FN2O2/c1-17-6-5-9-25(2)15-23-18(14-20(17)25)19(24(29)30-23)16-27-10-12-28(13-11-27)22-8-4-3-7-21(22)26/h3-4,7-8,18-20,23H,1,5-6,9-16H2,2H3/p+1/t18-,19-,20-,23-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.557 g/mol  logS: -5.42721  SlogP: 2.8448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641157  Sterimol/B1: 1.969  Sterimol/B2: 4.13485  Sterimol/B3: 5.8269
  Sterimol/B4: 5.95827  Sterimol/L: 19.8775 
 
 Surface and Volume Properties
  Accessible surface: 672.693  Positive charged surface: 486.582  Negative charged surface: 186.111  Volume: 417.375
  Hydrophobic surface: 567.409  Hydrophilic surface: 105.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs00460214
AURORAFEINCHEMIE-ZINC03999748