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PUBCHEM-ZINC05854494

 MMsINC code: MMs03418841
Type: Ionized
Formula: C23H27FN4O+2
SMILES:   Fc1ccc(cc1)C[NH+]1CCN(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/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.494 g/mol  logS: -3.87299  SlogP: 2.2554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583278  Sterimol/B1: 2.55141  Sterimol/B2: 3.8452  Sterimol/B3: 3.93258
  Sterimol/B4: 10.2055  Sterimol/L: 18.5228 
 
 Surface and Volume Properties
  Accessible surface: 671.698  Positive charged surface: 501.184  Negative charged surface: 170.514  Volume: 389.375
  Hydrophobic surface: 599.828  Hydrophilic surface: 71.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs03418840
PUBCHEM-ZINC05854494