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ENAMINE-ZINC05255370

 MMsINC code: MMs01602071
Type: Neutral
Formula: C21H24FN5O
SMILES:   Fc1ccc(cc1)C(NC(=O)C(n1nc(nn1)-c1ccc(cc1)C(C)C)C)C
InChI:   InChI=1/C21H24FN5O/c1-13(2)16-5-7-18(8-6-16)20-24-26-27(25-20)15(4)21(28)23-14(3)17-9-11-19(22)12-10-17/h5-15H,1-4H3,(H,23,28)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.455 g/mol  logS: -6.30936  SlogP: 4.232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504929  Sterimol/B1: 2.78334  Sterimol/B2: 3.16338  Sterimol/B3: 4.55206
  Sterimol/B4: 6.71172  Sterimol/L: 20.893 
 
 Surface and Volume Properties
  Accessible surface: 693.635  Positive charged surface: 396.95  Negative charged surface: 296.685  Volume: 373
  Hydrophobic surface: 527.878  Hydrophilic surface: 165.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.