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CHEMDIV-ZINC07000442

 MMsINC code: MMs01069312
Type: Ionized
Formula: C23H23FN5O+
SMILES:   Fc1cc(-n2ncc(C(=O)Nc3ccc(cc3)CC#N)c2C2CC[NH2+]CC2)ccc1
InChI:   InChI=1/C23H22FN5O/c24-18-2-1-3-20(14-18)29-22(17-9-12-26-13-10-17)21(15-27-29)23(30)28-19-6-4-16(5-7-19)8-11-25/h1-7,14-15,17,26H,8-10,12-13H2,(H,28,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.469 g/mol  logS: -4.5736  SlogP: 2.77055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526315  Sterimol/B1: 2.35133  Sterimol/B2: 3.41439  Sterimol/B3: 3.73378
  Sterimol/B4: 7.77663  Sterimol/L: 20.0499 
 
 Surface and Volume Properties
  Accessible surface: 683.376  Positive charged surface: 431.994  Negative charged surface: 251.382  Volume: 391.625
  Hydrophobic surface: 534.417  Hydrophilic surface: 148.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01069311
CHEMDIV-ZINC07000442