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COMGENEX-ZINC04827301

 MMsINC code: MMs01163876
Type: Ionized
Formula: C21H26FN4O+
SMILES:   Fc1ccc(N2C(=Nc3c(cccc3)C2=O)C(NCC[NH+](C)C)CC)cc1
InChI:   InChI=1/C21H25FN4O/c1-4-18(23-13-14-25(2)3)20-24-19-8-6-5-7-17(19)21(27)26(20)16-11-9-15(22)10-12-16/h5-12,18,23H,4,13-14H2,1-3H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.464 g/mol  logS: -4.37372  SlogP: 2.0288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227865  Sterimol/B1: 2.40687  Sterimol/B2: 4.23335  Sterimol/B3: 7.15903
  Sterimol/B4: 9.87715  Sterimol/L: 14.394 
 
 Surface and Volume Properties
  Accessible surface: 656.292  Positive charged surface: 454.98  Negative charged surface: 201.312  Volume: 375.5
  Hydrophobic surface: 538.992  Hydrophilic surface: 117.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01163875
COMGENEX-ZINC04827301