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ASINEX-ZINC01348061

 MMsINC code: MMs00242319
Type: Neutral
Formula: C22H25FN6O
SMILES:   Fc1ccc(cc1)Cn1nnnc1C(N1CCC(CC1)C(=O)N)c1ccc(cc1)C
InChI:   InChI=1/C22H25FN6O/c1-15-2-6-17(7-3-15)20(28-12-10-18(11-13-28)21(24)30)22-25-26-27-29(22)14-16-4-8-19(23)9-5-16/h2-9,18,20H,10-14H2,1H3,(H2,24,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.481 g/mol  logS: -3.82486  SlogP: 2.81752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158529  Sterimol/B1: 2.858  Sterimol/B2: 3.33286  Sterimol/B3: 5.59286
  Sterimol/B4: 10.7857  Sterimol/L: 15.8145 
 
 Surface and Volume Properties
  Accessible surface: 652.624  Positive charged surface: 375.863  Negative charged surface: 243.565  Volume: 387.375
  Hydrophobic surface: 513.143  Hydrophilic surface: 139.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00242320
ASINEX-ZINC01348061