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CHEMBLOCK-ZINC04623505

 MMsINC code: MMs00563793
Type: Neutral
Formula: C21H20FN4O3+
SMILES:   Fc1ccc(N2C(=O)C(n3c4cc(C)c(cc4[n+](c3)CC(=O)N)C)CC2=O)cc1
InChI:   InChI=1/C21H19FN4O3/c1-12-7-16-17(8-13(12)2)25(11-24(16)10-19(23)27)18-9-20(28)26(21(18)29)15-5-3-14(22)4-6-15/h3-8,11,18H,9-10H2,1-2H3,(H-,23,27)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.414 g/mol  logS: -5.3981  SlogP: 2.03654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080063  Sterimol/B1: 2.30643  Sterimol/B2: 3.29645  Sterimol/B3: 4.49781
  Sterimol/B4: 10.1167  Sterimol/L: 17.2827 
 
 Surface and Volume Properties
  Accessible surface: 640.632  Positive charged surface: 367.197  Negative charged surface: 273.435  Volume: 359
  Hydrophobic surface: 453.697  Hydrophilic surface: 186.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.