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PUBCHEM-ZINC03712672

 MMsINC code: MMs03054511
Type: Neutral
Formula: C20H26FN3
SMILES:   Fc1ccc(cc1)C(N1CCCNCC1)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/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.447 g/mol  logS: -3.36417  SlogP: 3.3719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163439  Sterimol/B1: 3.20807  Sterimol/B2: 5.05106  Sterimol/B3: 5.53458
  Sterimol/B4: 6.61606  Sterimol/L: 14.4566 
 
 Surface and Volume Properties
  Accessible surface: 575.353  Positive charged surface: 439.218  Negative charged surface: 136.135  Volume: 337.875
  Hydrophobic surface: 546.883  Hydrophilic surface: 28.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs03054512
PUBCHEM-ZINC03712672