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PUBCHEM-ZINC06187582

 MMsINC code: MMs03588762
Type: Ionized
Formula: C23H28FN4O2+
SMILES:   Fc1ccc(cc1)C(=O)N(C(C)c1nc(O)c2c(n1)cccc2)CCCCCC[NH3+]
InChI:   InChI=1/C23H27FN4O2/c1-16(21-26-20-9-5-4-8-19(20)22(29)27-21)28(15-7-3-2-6-14-25)23(30)17-10-12-18(24)13-11-17/h4-5,8-13,16H,2-3,6-7,14-15,25H2,1H3,(H,26,27,29)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.501 g/mol  logS: -4.81983  SlogP: 3.5757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845594  Sterimol/B1: 2.42231  Sterimol/B2: 3.11593  Sterimol/B3: 6.74632
  Sterimol/B4: 7.77987  Sterimol/L: 18.9474 
 
 Surface and Volume Properties
  Accessible surface: 680.586  Positive charged surface: 476.247  Negative charged surface: 201.975  Volume: 404.875
  Hydrophobic surface: 497.445  Hydrophilic surface: 183.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03588761
PUBCHEM-ZINC06187582