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PUBCHEM-ZINC05854498

 MMsINC code: MMs03418844
Type: Neutral
Formula: C23H26FN4O+
SMILES:   Fc1ccc(cc1)CN1CCN(CC1)C1Nc2cc(OC)ccc2[N+]2=C1CC=C2
InChI:   InChI=1/C23H26FN4O/c1-29-19-8-9-21-20(15-19)25-23(22-3-2-10-28(21)22)27-13-11-26(12-14-27)16-17-4-6-18(24)7-5-17/h2,4-10,15,23,25H,3,11-14,16H2,1H3/q+1/t23-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.486 g/mol  logS: -3.89738  SlogP: 3.6725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239483  Sterimol/B1: 2.33064  Sterimol/B2: 3.39159  Sterimol/B3: 5.5096
  Sterimol/B4: 10.325  Sterimol/L: 13.6153 
 
 Surface and Volume Properties
  Accessible surface: 658.335  Positive charged surface: 484.461  Negative charged surface: 173.875  Volume: 379
  Hydrophobic surface: 590.777  Hydrophilic surface: 67.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs03418845
PUBCHEM-ZINC05854498