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PUBCHEM-ZINC03712672

 MMsINC code: MMs03054512
Type: Ionized
Formula: C20H28FN3+2
SMILES:   Fc1ccc(cc1)C([NH+]1CCC[NH2+]CC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H26FN3/c1-23(2)19-10-6-17(7-11-19)20(16-4-8-18(21)9-5-16)24-14-3-12-22-13-15-24/h4-11,20,22H,3,12-15H2,1-2H3/p+2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.136 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: 0.160814  Sterimol/B1: 3.07275  Sterimol/B2: 5.06917  Sterimol/B3: 5.09371
  Sterimol/B4: 7.66535  Sterimol/L: 14.8182 
 
 Surface and Volume Properties
  Accessible surface: 594.997  Positive charged surface: 468.484  Negative charged surface: 126.512  Volume: 349.375
  Hydrophobic surface: 534.718  Hydrophilic surface: 60.279
 
 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:


MMs03054511
PUBCHEM-ZINC03712672