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ASINEX-ZINC04862274

 MMsINC code: MMs00389081
Type: Ionized
Formula: C20H24FN6O3+
SMILES:   Fc1ccccc1C([NH+]1CCN(CC1)C(=O)c1occc1)c1nnnn1CCOC
InChI:   InChI=1/C20H23FN6O3/c1-29-14-12-27-19(22-23-24-27)18(15-5-2-3-6-16(15)21)25-8-10-26(11-9-25)20(28)17-7-4-13-30-17/h2-7,13,18H,8-12,14H2,1H3/p+1/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9213 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: 0.0849611  Sterimol/B1: 2.57789  Sterimol/B2: 3.77005  Sterimol/B3: 5.65338
  Sterimol/B4: 6.72145  Sterimol/L: 18.6599 
 
 Surface and Volume Properties
  Accessible surface: 663.555  Positive charged surface: 416.368  Negative charged surface: 213.705  Volume: 384
  Hydrophobic surface: 569.424  Hydrophilic surface: 94.131
 
 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:


MMs00389080
ASINEX-ZINC04862274