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ENAMINE-ZINC03606271

 MMsINC code: MMs01522525
Type: Neutral
Formula: C22H21FN5O3+
SMILES:   Fc1cc(NC(=O)CN2C(=O)c3n(c[nH+]c3N(Cc3ccccc3)C2=O)CC)ccc1
InChI:   InChI=1/C22H20FN5O3/c1-2-26-14-24-20-19(26)21(30)28(13-18(29)25-17-10-6-9-16(23)11-17)22(31)27(20)12-15-7-4-3-5-8-15/h3-11,14H,2,12-13H2,1H3,(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.44 g/mol  logS: -5.05046  SlogP: 3.2151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954056  Sterimol/B1: 2.55665  Sterimol/B2: 3.14114  Sterimol/B3: 5.18496
  Sterimol/B4: 9.64937  Sterimol/L: 18.3167 
 
 Surface and Volume Properties
  Accessible surface: 689.542  Positive charged surface: 425.632  Negative charged surface: 263.911  Volume: 390.25
  Hydrophobic surface: 522.185  Hydrophilic surface: 167.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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


MMs01522526
ENAMINE-ZINC03606271