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COMGENEX-ZINC06874917

 MMsINC code: MMs01221475
Type: Ionized
Formula: C19H28FN4O+
SMILES:   Fc1ccc(-n2nc(CCC)c(C(=O)NCC[NH+](C)C)c2CC)cc1
InChI:   InChI=1/C19H27FN4O/c1-5-7-16-18(19(25)21-12-13-23(3)4)17(6-2)24(22-16)15-10-8-14(20)9-11-15/h8-11H,5-7,12-13H2,1-4H3,(H,21,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.458 g/mol  logS: -3.39894  SlogP: 1.40054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489145  Sterimol/B1: 2.30743  Sterimol/B2: 3.25918  Sterimol/B3: 3.79512
  Sterimol/B4: 9.76288  Sterimol/L: 18.3135 
 
 Surface and Volume Properties
  Accessible surface: 647.5  Positive charged surface: 466.872  Negative charged surface: 180.629  Volume: 358.5
  Hydrophobic surface: 514.45  Hydrophilic surface: 133.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01221474
COMGENEX-ZINC06874917