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OTAVA-ZINC06143936

 MMsINC code: MMs02607062
Type: Ionized
Formula: C24H25F2N2O4+
SMILES:   Fc1ccccc1C1N(CCC[NH+]2CCOCC2)C(=O)C(O)=C1C(=O)c1ccc(F)cc1
InChI:   InChI=1/C24H24F2N2O4/c25-17-8-6-16(7-9-17)22(29)20-21(18-4-1-2-5-19(18)26)28(24(31)23(20)30)11-3-10-27-12-14-32-15-13-27/h1-2,4-9,21,30H,3,10-15H2/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.47 g/mol  logS: -4.81931  SlogP: 1.9438  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.241543  Sterimol/B1: 3.16935  Sterimol/B2: 3.37648  Sterimol/B3: 7.96224
  Sterimol/B4: 8.5639  Sterimol/L: 15.5169 
 
 Surface and Volume Properties
  Accessible surface: 692.452  Positive charged surface: 452.123  Negative charged surface: 240.329  Volume: 408.5
  Hydrophobic surface: 543.87  Hydrophilic surface: 148.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02607058
OTAVA-ZINC06143936