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ASINEX-ZINC04910279

 MMsINC code: MMs00403433
Type: Neutral
Formula: C20H27FN6O
SMILES:   Fc1ccc(cc1)C(=O)NC1CCN(CC1)Cc1nnnn1C1CCCCC1
InChI:   InChI=1/C20H27FN6O/c21-16-8-6-15(7-9-16)20(28)22-17-10-12-26(13-11-17)14-19-23-24-25-27(19)18-4-2-1-3-5-18/h6-9,17-18H,1-5,10-14H2,(H,22,28)

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Potential Energy
Epot(MMFF94)=58.3129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.475 g/mol  logS: -3.19171  SlogP: 3.0737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641595  Sterimol/B1: 3.22588  Sterimol/B2: 3.32656  Sterimol/B3: 4.91208
  Sterimol/B4: 7.2224  Sterimol/L: 18.1299 
 
 Surface and Volume Properties
  Accessible surface: 640.751  Positive charged surface: 392.966  Negative charged surface: 213.824  Volume: 367
  Hydrophobic surface: 558.097  Hydrophilic surface: 82.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00403434
ASINEX-ZINC04910279