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OAKWOOD-ZINC04290029

 MMsINC code: MMs02550815
Type: Ionized
Formula: C22H26F3N2O2+
SMILES:   FC(F)(F)c1ccc(cc1)C(N(C(OCc1ccccc1)=O)C)C[NH+]1CCCC1
InChI:   InChI=1/C22H25F3N2O2/c1-26(21(28)29-16-17-7-3-2-4-8-17)20(15-27-13-5-6-14-27)18-9-11-19(12-10-18)22(23,24)25/h2-4,7-12,20H,5-6,13-16H2,1H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.456 g/mol  logS: -4.75217  SlogP: 4.3672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886217  Sterimol/B1: 2.56669  Sterimol/B2: 4.54524  Sterimol/B3: 4.82856
  Sterimol/B4: 9.06216  Sterimol/L: 17.4908 
 
 Surface and Volume Properties
  Accessible surface: 686.002  Positive charged surface: 426.4  Negative charged surface: 259.602  Volume: 384.125
  Hydrophobic surface: 549.347  Hydrophilic surface: 136.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Parent related molecule:


MMs02550814
OAKWOOD-ZINC04290029