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ASINEX-ZINC04850223

 MMsINC code: MMs00381377
Type: Ionized
Formula: C21H26FN6O2+
SMILES:   Fc1ccccc1C([NH+]1CCN(CC1)C(=O)c1occc1)c1nnnn1C(C)(C)C
InChI:   InChI=1/C21H25FN6O2/c1-21(2,3)28-19(23-24-25-28)18(15-7-4-5-8-16(15)22)26-10-12-27(13-11-26)20(29)17-9-6-14-30-17/h4-9,14,18H,10-13H2,1-3H3/p+1/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -3.68775  SlogP: 1.6975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136008  Sterimol/B1: 2.52279  Sterimol/B2: 3.15437  Sterimol/B3: 5.72445
  Sterimol/B4: 8.7962  Sterimol/L: 17.8746 
 
 Surface and Volume Properties
  Accessible surface: 652.988  Positive charged surface: 382.88  Negative charged surface: 236.473  Volume: 393
  Hydrophobic surface: 536.936  Hydrophilic surface: 116.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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MMs00381376
ASINEX-ZINC04850223