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PUBCHEM-ZINC03712297

 MMsINC code: MMs03054465
Type: Neutral
Formula: C20H26FN3
SMILES:   Fc1ccccc1C(N1CCCNCC1)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/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.86 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: 0.164049  Sterimol/B1: 3.34327  Sterimol/B2: 4.71466  Sterimol/B3: 5.55116
  Sterimol/B4: 6.72847  Sterimol/L: 14.5192 
 
 Surface and Volume Properties
  Accessible surface: 571.948  Positive charged surface: 447.166  Negative charged surface: 124.782  Volume: 338.125
  Hydrophobic surface: 544.655  Hydrophilic surface: 27.293
 
 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


MMs03054466
PUBCHEM-ZINC03712297