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ASINEX-ZINC04847889

 MMsINC code: MMs00378178
Type: Ionized
Formula: C21H33N6O2+
SMILES:   O(C)c1cc(OC)ccc1C([NH+]1CCN(CC1)C)c1nnnn1C1CCCCC1
InChI:   InChI=1/C21H32N6O2/c1-25-11-13-26(14-12-25)20(18-10-9-17(28-2)15-19(18)29-3)21-22-23-24-27(21)16-7-5-4-6-8-16/h9-10,15-16,20H,4-8,11-14H2,1-3H3/p+1/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.535 g/mol  logS: -2.29488  SlogP: 1.3062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197703  Sterimol/B1: 4.50269  Sterimol/B2: 4.70245  Sterimol/B3: 5.81736
  Sterimol/B4: 9.35999  Sterimol/L: 15.573 
 
 Surface and Volume Properties
  Accessible surface: 661.702  Positive charged surface: 534.701  Negative charged surface: 93.9765  Volume: 408
  Hydrophobic surface: 611.485  Hydrophilic surface: 50.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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:


MMs00378177
ASINEX-ZINC04847889