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KEYORGANICS-ZINC04050025

 MMsINC code: MMs02118545
Type: Ionized
Formula: C21H23FN5O+
SMILES:   Fc1ccc(N2CC[NH+](CC2)CC2N=C3N(C2)C(=O)Nc2c3cccc2)cc1
InChI:   InChI=1/C21H22FN5O/c22-15-5-7-17(8-6-15)26-11-9-25(10-12-26)13-16-14-27-20(23-16)18-3-1-2-4-19(18)24-21(27)28/h1-8,16H,9-14H2,(H,24,28)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.447 g/mol  logS: -4.11459  SlogP: 1.2071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526612  Sterimol/B1: 2.45362  Sterimol/B2: 2.99473  Sterimol/B3: 4.34335
  Sterimol/B4: 8.11925  Sterimol/L: 18.74 
 
 Surface and Volume Properties
  Accessible surface: 629.408  Positive charged surface: 420.437  Negative charged surface: 208.971  Volume: 361
  Hydrophobic surface: 522.799  Hydrophilic surface: 106.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02118544
KEYORGANICS-ZINC04050025