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PUBCHEM-ZINC03730244

 MMsINC code: MMs03060614
Type: Neutral
Formula: C20H26FN3O
SMILES:   Fc1cc(ccc1OC)C(N1CCNCC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H26FN3O/c1-23(2)17-7-4-15(5-8-17)20(24-12-10-22-11-13-24)16-6-9-19(25-3)18(21)14-16/h4-9,14,20,22H,10-13H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.446 g/mol  logS: -3.21278  SlogP: 2.9904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149873  Sterimol/B1: 3.13896  Sterimol/B2: 4.47007  Sterimol/B3: 5.2865
  Sterimol/B4: 8.39185  Sterimol/L: 15.0818 
 
 Surface and Volume Properties
  Accessible surface: 615.003  Positive charged surface: 492.235  Negative charged surface: 122.769  Volume: 346.5
  Hydrophobic surface: 576.696  Hydrophilic surface: 38.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03060615
PUBCHEM-ZINC03730244