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PUBCHEM-ZINC03736713

 MMsINC code: MMs03064148
Type: Ionized
Formula: C25H24FN2O2+
SMILES:   Fc1cc(C2[NH2+]CCc3c2[nH]c2c3cc(OCc3ccccc3)cc2)c(OC)cc1
InChI:   InChI=1/C25H23FN2O2/c1-29-23-10-7-17(26)13-21(23)24-25-19(11-12-27-24)20-14-18(8-9-22(20)28-25)30-15-16-5-3-2-4-6-16/h2-10,13-14,24,27-28H,11-12,15H2,1H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.477 g/mol  logS: -5.65922  SlogP: 4.46537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561539  Sterimol/B1: 2.18653  Sterimol/B2: 4.66964  Sterimol/B3: 5.29308
  Sterimol/B4: 5.66196  Sterimol/L: 20.7646 
 
 Surface and Volume Properties
  Accessible surface: 702.86  Positive charged surface: 469.47  Negative charged surface: 227.612  Volume: 395.5
  Hydrophobic surface: 640.904  Hydrophilic surface: 61.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03064147
PUBCHEM-ZINC03736713