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PUBCHEM-ZINC05896805

 MMsINC code: MMs03433937
Type: Neutral
Formula: C23H23FN5O2+
SMILES:   Fc1ccc(cc1)CN1C(=O)c2[n+]3CC(CN(c3[nH]c2N(C)C1=O)c1ccccc1)C
InChI:   InChI=1/C23H22FN5O2/c1-15-12-27(18-6-4-3-5-7-18)22-25-20-19(28(22)13-15)21(30)29(23(31)26(20)2)14-16-8-10-17(24)11-9-16/h3-11,15H,12-14H2,1-2H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.468 g/mol  logS: -5.63221  SlogP: 3.9741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107333  Sterimol/B1: 2.08738  Sterimol/B2: 3.7011  Sterimol/B3: 4.72727
  Sterimol/B4: 9.73168  Sterimol/L: 16.7344 
 
 Surface and Volume Properties
  Accessible surface: 673.414  Positive charged surface: 448.964  Negative charged surface: 224.449  Volume: 391
  Hydrophobic surface: 569.136  Hydrophilic surface: 104.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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.