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COMGENEX-ZINC06774437

 MMsINC code: MMs01206475
Type: Ionized
Formula: C16H20FN4O+
SMILES:   Fc1ccc(-n2ncc(C(=O)N3CC[NH+](CC3)C)c2C)cc1
InChI:   InChI=1/C16H19FN4O/c1-12-15(16(22)20-9-7-19(2)8-10-20)11-18-21(12)14-5-3-13(17)4-6-14/h3-6,11H,7-10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.361 g/mol  logS: -2.20964  SlogP: 0.29032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750157  Sterimol/B1: 2.29629  Sterimol/B2: 3.31554  Sterimol/B3: 4.1515
  Sterimol/B4: 5.83947  Sterimol/L: 17.2673 
 
 Surface and Volume Properties
  Accessible surface: 539.906  Positive charged surface: 376.675  Negative charged surface: 163.231  Volume: 295.125
  Hydrophobic surface: 448.453  Hydrophilic surface: 91.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01206474
COMGENEX-ZINC06774437