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ASINEX-ZINC04388870

 MMsINC code: MMs00332417
Type: Neutral
Formula: C20H25FN4O
SMILES:   Fc1cc(ccc1)CCNC(=O)C1CCCN(C1)c1nc(cc(n1)C)C
InChI:   InChI=1/C20H25FN4O/c1-14-11-15(2)24-20(23-14)25-10-4-6-17(13-25)19(26)22-9-8-16-5-3-7-18(21)12-16/h3,5,7,11-12,17H,4,6,8-10,13H2,1-2H3,(H,22,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.445 g/mol  logS: -4.04945  SlogP: 2.80781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402382  Sterimol/B1: 2.13582  Sterimol/B2: 2.5963  Sterimol/B3: 4.00905
  Sterimol/B4: 9.32063  Sterimol/L: 19.2154 
 
 Surface and Volume Properties
  Accessible surface: 661.603  Positive charged surface: 448.599  Negative charged surface: 213.004  Volume: 352.125
  Hydrophobic surface: 601.165  Hydrophilic surface: 60.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.