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ASINEX-ZINC04981060

 MMsINC code: MMs00421166
Type: Neutral
Formula: C17H24FN3O3
SMILES:   Fc1cc(NC(=O)N2CCCC2C(=O)NCCCOCC)ccc1
InChI:   InChI=1/C17H24FN3O3/c1-2-24-11-5-9-19-16(22)15-8-4-10-21(15)17(23)20-14-7-3-6-13(18)12-14/h3,6-7,12,15H,2,4-5,8-11H2,1H3,(H,19,22)(H,20,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.395 g/mol  logS: -3.01375  SlogP: 2.3648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344189  Sterimol/B1: 3.02323  Sterimol/B2: 3.3722  Sterimol/B3: 5.14362
  Sterimol/B4: 7.4359  Sterimol/L: 18.8413 
 
 Surface and Volume Properties
  Accessible surface: 650.18  Positive charged surface: 464.22  Negative charged surface: 185.96  Volume: 322.625
  Hydrophobic surface: 562.177  Hydrophilic surface: 88.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.