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ASINEX-ZINC04847447

 MMsINC code: MMs00377378
Type: Ionized
Formula: C22H31N6O3+
SMILES:   O(C)c1cc2NC(=O)C(=Cc2cc1)C[NH+](Cc1nnnn1CCOC)C1CCCCC1
InChI:   InChI=1/C22H30N6O3/c1-30-11-10-28-21(24-25-26-28)15-27(18-6-4-3-5-7-18)14-17-12-16-8-9-19(31-2)13-20(16)23-22(17)29/h8-9,12-13,18H,3-7,10-11,14-15H2,1-2H3,(H,23,29)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.529 g/mol  logS: -3.20675  SlogP: 1.6142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1207  Sterimol/B1: 2.63086  Sterimol/B2: 3.63475  Sterimol/B3: 6.38126
  Sterimol/B4: 8.41389  Sterimol/L: 19.1786 
 
 Surface and Volume Properties
  Accessible surface: 716.787  Positive charged surface: 522.965  Negative charged surface: 161.17  Volume: 419.875
  Hydrophobic surface: 597.756  Hydrophilic surface: 119.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Parent related molecule:


MMs00377377
ASINEX-ZINC04847447