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ASINEX-ZINC04967846

 MMsINC code: MMs00416724
Type: Neutral
Formula: C20H25FN4O
SMILES:   Fc1ccccc1CCNC(=O)C1CCCN(C1)c1nc(cc(n1)C)C
InChI:   InChI=1/C20H25FN4O/c1-14-12-15(2)24-20(23-14)25-11-5-7-17(13-25)19(26)22-10-9-16-6-3-4-8-18(16)21/h3-4,6,8,12,17H,5,7,9-11,13H2,1-2H3,(H,22,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2006 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: 0.0441644  Sterimol/B1: 2.34096  Sterimol/B2: 2.78055  Sterimol/B3: 4.21717
  Sterimol/B4: 9.32101  Sterimol/L: 19.1635 
 
 Surface and Volume Properties
  Accessible surface: 660.522  Positive charged surface: 448.193  Negative charged surface: 212.329  Volume: 353.375
  Hydrophobic surface: 598.424  Hydrophilic surface: 62.098
 
 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.