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ANALYTICONDISCOVERY-ZINC05415343

 MMsINC code: MMs00037239
Type: Neutral
Formula: C22H32FN3O2
SMILES:   Fc1ccc(cc1)C(=O)N1CC(CC)C(CC1)CC(=O)NCCN1CCCC1
InChI:   InChI=1/C22H32FN3O2/c1-2-17-16-26(22(28)18-5-7-20(23)8-6-18)13-9-19(17)15-21(27)24-10-14-25-11-3-4-12-25/h5-8,17,19H,2-4,9-16H2,1H3,(H,24,27)/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.515 g/mol  logS: -3.57046  SlogP: 2.9161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575391  Sterimol/B1: 2.41625  Sterimol/B2: 3.01987  Sterimol/B3: 5.01148
  Sterimol/B4: 9.86001  Sterimol/L: 19.1725 
 
 Surface and Volume Properties
  Accessible surface: 689.692  Positive charged surface: 498.785  Negative charged surface: 190.908  Volume: 387.25
  Hydrophobic surface: 597.529  Hydrophilic surface: 92.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00037240
ANALYTICONDISCOVERY-ZINC05415343