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CHEMBLOCK-ZINC01425216

 MMsINC code: MMs00520527
Type: Neutral
Formula: C18H17F2N3O
SMILES:   Fc1c2N3C(=NC(=O)c2cc(F)c1N1CCC(CC1)C)C=CC=C3
InChI:   InChI=1/C18H17F2N3O/c1-11-5-8-22(9-6-11)17-13(19)10-12-16(15(17)20)23-7-3-2-4-14(23)21-18(12)24/h2-4,7,10-11H,5-6,8-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.35 g/mol  logS: -4.79943  SlogP: 3.6433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535164  Sterimol/B1: 3.60846  Sterimol/B2: 3.63612  Sterimol/B3: 4.03958
  Sterimol/B4: 6.35862  Sterimol/L: 15.9065 
 
 Surface and Volume Properties
  Accessible surface: 526.897  Positive charged surface: 323.963  Negative charged surface: 202.934  Volume: 294.5
  Hydrophobic surface: 423.094  Hydrophilic surface: 103.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.