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PUBCHEM-ZINC03712297

 MMsINC code: MMs03054466
Type: Ionized
Formula: C20H28FN3+2
SMILES:   Fc1ccccc1C([NH+]1CCC[NH2+]CC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H26FN3/c1-23(2)17-10-8-16(9-11-17)20(18-6-3-4-7-19(18)21)24-14-5-12-22-13-15-24/h3-4,6-11,20,22H,5,12-15H2,1-2H3/p+2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.463 g/mol  logS: -3.31539  SlogP: 0.9286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154846  Sterimol/B1: 3.15825  Sterimol/B2: 4.7269  Sterimol/B3: 4.90107
  Sterimol/B4: 7.88064  Sterimol/L: 15.0153 
 
 Surface and Volume Properties
  Accessible surface: 594.378  Positive charged surface: 471.053  Negative charged surface: 123.326  Volume: 349.875
  Hydrophobic surface: 532.895  Hydrophilic surface: 61.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03054465
PUBCHEM-ZINC03712297