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ASINEX-ZINC04411486

 MMsINC code: MMs00333523
Type: Neutral
Formula: C21H30FN3O2
SMILES:   Fc1cc(ccc1)C1(NC(=O)C)CCN(CC1)CC(=O)NC1CCCCC1
InChI:   InChI=1/C21H30FN3O2/c1-16(26)24-21(17-6-5-7-18(22)14-17)10-12-25(13-11-21)15-20(27)23-19-8-3-2-4-9-19/h5-7,14,19H,2-4,8-13,15H2,1H3,(H,23,27)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.488 g/mol  logS: -3.92733  SlogP: 3.0133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673017  Sterimol/B1: 2.03332  Sterimol/B2: 2.51107  Sterimol/B3: 5.73692
  Sterimol/B4: 9.08564  Sterimol/L: 18.6261 
 
 Surface and Volume Properties
  Accessible surface: 654.266  Positive charged surface: 460.574  Negative charged surface: 193.691  Volume: 371
  Hydrophobic surface: 592.531  Hydrophilic surface: 61.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00333524
ASINEX-ZINC04411486