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ENAMINE-ZINC05266930

 MMsINC code: MMs01605533
Type: Neutral
Formula: C18H23FN4O2
SMILES:   Fc1ccccc1C(=O)NC(C(C)C)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C18H23FN4O2/c1-13(2)16(22-17(24)14-6-3-4-7-15(14)19)18(25)21-8-5-10-23-11-9-20-12-23/h3-4,6-7,9,11-13,16H,5,8,10H2,1-2H3,(H,21,25)(H,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.406 g/mol  logS: -3.22365  SlogP: 2.2495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530295  Sterimol/B1: 2.43017  Sterimol/B2: 3.52294  Sterimol/B3: 3.93502
  Sterimol/B4: 6.88437  Sterimol/L: 19.9593 
 
 Surface and Volume Properties
  Accessible surface: 626.198  Positive charged surface: 417.126  Negative charged surface: 209.072  Volume: 336.25
  Hydrophobic surface: 496.339  Hydrophilic surface: 129.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.