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ASINEX-ZINC04400185

 MMsINC code: MMs00332934
Type: Neutral
Formula: C21H24FN5O
SMILES:   Fc1ccccc1C1(O)CCN(CC1)Cc1nnnn1CCc1ccccc1
InChI:   InChI=1/C21H24FN5O/c22-19-9-5-4-8-18(19)21(28)11-14-26(15-12-21)16-20-23-24-25-27(20)13-10-17-6-2-1-3-7-17/h1-9,28H,10-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.455 g/mol  logS: -3.17483  SlogP: 3.38277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905518  Sterimol/B1: 2.45097  Sterimol/B2: 3.5829  Sterimol/B3: 4.23723
  Sterimol/B4: 8.72538  Sterimol/L: 17.7132 
 
 Surface and Volume Properties
  Accessible surface: 638.995  Positive charged surface: 362.795  Negative charged surface: 242.425  Volume: 366.25
  Hydrophobic surface: 567.537  Hydrophilic surface: 71.458
 
 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


MMs00332935
ASINEX-ZINC04400185