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IFLAB-ZINC02966437

 MMsINC code: MMs02004105
Type: Neutral
Formula: C21H23F2N2O2+
SMILES:   FC(F)Oc1ccc(cc1)C1(O)N2C(=[N+](C1)c1ccccc1C)CCCC2
InChI:   InChI=1/C21H23F2N2O2/c1-15-6-2-3-7-18(15)24-14-21(26,25-13-5-4-8-19(24)25)16-9-11-17(12-10-16)27-20(22)23/h2-3,6-7,9-12,20,26H,4-5,8,13-14H2,1H3/q+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.423 g/mol  logS: -3.94455  SlogP: 4.71512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268599  Sterimol/B1: 3.00078  Sterimol/B2: 3.47836  Sterimol/B3: 5.45496
  Sterimol/B4: 7.98113  Sterimol/L: 15.0316 
 
 Surface and Volume Properties
  Accessible surface: 582.703  Positive charged surface: 366.94  Negative charged surface: 215.764  Volume: 351.25
  Hydrophobic surface: 450.261  Hydrophilic surface: 132.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.