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NCID-ZINC06040620

 MMsINC code: MMs02518933
Type: Neutral
Formula: C21H24F2N2O
SMILES:   Fc1ccc(cc1)C(OCCN1C2CC(N(C2)C)C1)c1ccc(F)cc1
InChI:   InChI=1/C21H24F2N2O/c1-24-13-20-12-19(24)14-25(20)10-11-26-21(15-2-6-17(22)7-3-15)16-4-8-18(23)9-5-16/h2-9,19-21H,10-14H2,1H3/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.432 g/mol  logS: -4.15417  SlogP: 3.5546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192132  Sterimol/B1: 2.24959  Sterimol/B2: 4.67282  Sterimol/B3: 6.11188
  Sterimol/B4: 7.3269  Sterimol/L: 13.9322 
 
 Surface and Volume Properties
  Accessible surface: 597.76  Positive charged surface: 396.093  Negative charged surface: 201.667  Volume: 348.25
  Hydrophobic surface: 589.318  Hydrophilic surface: 8.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02518934
NCID-ZINC06040620