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IBS-ZINC02452678

 MMsINC code: MMs01868665
Type: Ionized
Formula: C23H32FN2O2+
SMILES:   Fc1ccc(cc1)C(CC(=O)NCCC[NH+](C)C)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C23H31FN2O2/c1-17(2)28-21-12-8-19(9-13-21)22(18-6-10-20(24)11-7-18)16-23(27)25-14-5-15-26(3)4/h6-13,17,22H,5,14-16H2,1-4H3,(H,25,27)/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.519 g/mol  logS: -4.19191  SlogP: 2.7857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518224  Sterimol/B1: 3.73272  Sterimol/B2: 3.86323  Sterimol/B3: 4.08165
  Sterimol/B4: 9.56576  Sterimol/L: 20.7107 
 
 Surface and Volume Properties
  Accessible surface: 743.448  Positive charged surface: 543.618  Negative charged surface: 199.83  Volume: 408.375
  Hydrophobic surface: 602.093  Hydrophilic surface: 141.355
 
 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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MMs01868664
IBS-ZINC02452678