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IBS-ZINC02109676

 MMsINC code: MMs01787232
Type: Ionized
Formula: C26H33FNO2+
SMILES:   Fc1ccc(cc1)C=1CC[NH+](CC=1)CC1C2C(OC1=O)CC1(C(C2)C(CCC1)=C)C
InChI:   InChI=1/C26H32FNO2/c1-17-4-3-11-26(2)15-24-21(14-23(17)26)22(25(29)30-24)16-28-12-9-19(10-13-28)18-5-7-20(27)8-6-18/h5-9,21-24H,1,3-4,10-16H2,2H3/p+1/t21-,22-,23+,24+,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.553 g/mol  logS: -5.87069  SlogP: 3.8119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930512  Sterimol/B1: 2.13037  Sterimol/B2: 5.14982  Sterimol/B3: 5.39466
  Sterimol/B4: 7.37449  Sterimol/L: 16.8846 
 
 Surface and Volume Properties
  Accessible surface: 676.014  Positive charged surface: 454.459  Negative charged surface: 221.555  Volume: 417.125
  Hydrophobic surface: 548.554  Hydrophilic surface: 127.46
 
 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:


MMs01787231
IBS-ZINC02109676