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ENAMINE-ZINC06934835

 MMsINC code: MMs01713019
Type: Neutral
Formula: C22H24FN4+
SMILES:   Fc1ccc(-n2nc(C)c(C[NH2+]CCc3c4c([nH]c3)cccc4)c2C)cc1
InChI:   InChI=1/C22H23FN4/c1-15-21(16(2)27(26-15)19-9-7-18(23)8-10-19)14-24-12-11-17-13-25-22-6-4-3-5-20(17)22/h3-10,13,24-25H,11-12,14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.46 g/mol  logS: -4.29593  SlogP: 3.68201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277073  Sterimol/B1: 2.03649  Sterimol/B2: 2.86775  Sterimol/B3: 3.58699
  Sterimol/B4: 8.95654  Sterimol/L: 19.7587 
 
 Surface and Volume Properties
  Accessible surface: 667.068  Positive charged surface: 398.835  Negative charged surface: 263.675  Volume: 367.375
  Hydrophobic surface: 581.961  Hydrophilic surface: 85.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs01713020
ENAMINE-ZINC06934835