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ASINEX-ZINC04966756

 MMsINC code: MMs00415564
Type: Neutral
Formula: C24H25FN4O
SMILES:   Fc1ccccc1CNC(=O)C1CCCN(C1)c1nc(cc(n1)C)-c1ccccc1
InChI:   InChI=1/C24H25FN4O/c1-17-14-22(18-8-3-2-4-9-18)28-24(27-17)29-13-7-11-20(16-29)23(30)26-15-19-10-5-6-12-21(19)25/h2-6,8-10,12,14,20H,7,11,13,15-16H2,1H3,(H,26,30)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.489 g/mol  logS: -6.06977  SlogP: 4.39032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561753  Sterimol/B1: 2.13917  Sterimol/B2: 2.27332  Sterimol/B3: 5.63971
  Sterimol/B4: 9.24609  Sterimol/L: 19.3798 
 
 Surface and Volume Properties
  Accessible surface: 700.746  Positive charged surface: 438.074  Negative charged surface: 257.08  Volume: 396
  Hydrophobic surface: 630.364  Hydrophilic surface: 70.382
 
 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.