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IBS-ZINC02109676

 MMsINC code: MMs01787231
Type: Neutral
Formula: C26H32FNO2
SMILES:   Fc1ccc(cc1)C=1CCN(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/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)=109.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.545 g/mol  logS: -5.89508  SlogP: 5.229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878852  Sterimol/B1: 2.12365  Sterimol/B2: 5.0869  Sterimol/B3: 5.23061
  Sterimol/B4: 7.15298  Sterimol/L: 16.4487 
 
 Surface and Volume Properties
  Accessible surface: 656.951  Positive charged surface: 431.441  Negative charged surface: 225.511  Volume: 407.875
  Hydrophobic surface: 537.548  Hydrophilic surface: 119.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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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Ions/Tautomers related molecules


MMs01787232
IBS-ZINC02109676