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ASINEX-ZINC04849756

 MMsINC code: MMs00380316
Type: Neutral
Formula: C20H29FN6
SMILES:   Fc1ccccc1C(N1CCN(CC1)CC)c1nnnn1C1CCCCC1
InChI:   InChI=1/C20H29FN6/c1-2-25-12-14-26(15-13-25)19(17-10-6-7-11-18(17)21)20-22-23-24-27(20)16-8-4-3-5-9-16/h6-7,10-11,16,19H,2-5,8-9,12-15H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.492 g/mol  logS: -2.8407  SlogP: 3.2353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109008  Sterimol/B1: 2.59733  Sterimol/B2: 2.86574  Sterimol/B3: 5.64907
  Sterimol/B4: 10.2446  Sterimol/L: 15.4065 
 
 Surface and Volume Properties
  Accessible surface: 616.92  Positive charged surface: 428.766  Negative charged surface: 155.361  Volume: 365.75
  Hydrophobic surface: 563.834  Hydrophilic surface: 53.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00380317
ASINEX-ZINC04849756


MMs00380318
ASINEX-ZINC04849756