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ASINEX-ZINC04862202

 MMsINC code: MMs00388979
Type: Ionized
Formula: C20H24FN6O3+
SMILES:   Fc1ccc(cc1)C([NH+]1CCN(CC1)C(=O)c1occc1)c1nnnn1CCOC
InChI:   InChI=1/C20H23FN6O3/c1-29-14-12-27-19(22-23-24-27)18(15-4-6-16(21)7-5-15)25-8-10-26(11-9-25)20(28)17-3-2-13-30-17/h2-7,13,18H,8-12,14H2,1H3/p+1/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -2.84876  SlogP: 0.5438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149964  Sterimol/B1: 1.99547  Sterimol/B2: 2.62076  Sterimol/B3: 7.02855
  Sterimol/B4: 11.0413  Sterimol/L: 16.4058 
 
 Surface and Volume Properties
  Accessible surface: 682.573  Positive charged surface: 421.788  Negative charged surface: 227.468  Volume: 385.875
  Hydrophobic surface: 586.319  Hydrophilic surface: 96.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00388978
ASINEX-ZINC04862202