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PUBCHEM-ZINC00607898

 MMsINC code: MMs02711676
Type: Ionized
Formula: C27H26F3N2O+
SMILES:   Fc1ccc(cc1)C(O)CCC[NH+]1CCc2n(c3c(cc(F)cc3)c2C1)-c1ccc(F)cc1
InChI:   InChI=1/C27H25F3N2O/c28-19-5-3-18(4-6-19)27(33)2-1-14-31-15-13-26-24(17-31)23-16-21(30)9-12-25(23)32(26)22-10-7-20(29)8-11-22/h3-12,16,27,33H,1-2,13-15,17H2/p+1/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.512 g/mol  logS: -6.43034  SlogP: 4.86447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393587  Sterimol/B1: 3.34191  Sterimol/B2: 4.20894  Sterimol/B3: 4.50644
  Sterimol/B4: 8.23053  Sterimol/L: 20.6426 
 
 Surface and Volume Properties
  Accessible surface: 742.05  Positive charged surface: 429.838  Negative charged surface: 306.233  Volume: 428.375
  Hydrophobic surface: 680.268  Hydrophilic surface: 61.782
 
 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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02711675
PUBCHEM-ZINC00607898