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CHEMDIV-ZINC06894718

 MMsINC code: MMs01056531
Type: Neutral
Formula: C22H22FN3O2
SMILES:   Fc1ccccc1CNC(=O)C1CC2N(CCC2)C12c1c(NC2=O)cccc1
InChI:   InChI=1/C22H22FN3O2/c23-18-9-3-1-6-14(18)13-24-20(27)17-12-15-7-5-11-26(15)22(17)16-8-2-4-10-19(16)25-21(22)28/h1-4,6,8-10,15,17H,5,7,11-13H2,(H,24,27)(H,25,28)/t15-,17+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.435 g/mol  logS: -4.50218  SlogP: 3.3517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115683  Sterimol/B1: 2.78732  Sterimol/B2: 3.55372  Sterimol/B3: 5.08096
  Sterimol/B4: 7.51948  Sterimol/L: 16.1646 
 
 Surface and Volume Properties
  Accessible surface: 578.315  Positive charged surface: 381.18  Negative charged surface: 197.136  Volume: 350.375
  Hydrophobic surface: 489.889  Hydrophilic surface: 88.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01056532
CHEMDIV-ZINC06894718