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ASINEX-ZINC04910300

 MMsINC code: MMs00403445
Type: Ionized
Formula: C21H31FN7O+
SMILES:   Fc1ccc(cc1)Cn1nnnc1C[NH+]1CCC(NC(=O)NC2CCCCC2)CC1
InChI:   InChI=1/C21H30FN7O/c22-17-8-6-16(7-9-17)14-29-20(25-26-27-29)15-28-12-10-19(11-13-28)24-21(30)23-18-4-2-1-3-5-18/h6-9,18-19H,1-5,10-15H2,(H2,23,24,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.06849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -3.00854  SlogP: 1.5725  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0374684  Sterimol/B1: 3.2712  Sterimol/B2: 4.37839  Sterimol/B3: 4.92492
  Sterimol/B4: 4.92586  Sterimol/L: 21.365 
 
 Surface and Volume Properties
  Accessible surface: 726.383  Positive charged surface: 498.368  Negative charged surface: 194.448  Volume: 405.75
  Hydrophobic surface: 605.522  Hydrophilic surface: 120.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00403444
ASINEX-ZINC04910300