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ASINEX-ZINC04986294

 MMsINC code: MMs00423118
Type: Ionized
Formula: C20H29FN5O+
SMILES:   Fc1ccc(cc1)C(n1nnc(c1)C(=O)NCCC[NH+]1CCC(CC1)C)C
InChI:   InChI=1/C20H28FN5O/c1-15-8-12-25(13-9-15)11-3-10-22-20(27)19-14-26(24-23-19)16(2)17-4-6-18(21)7-5-17/h4-7,14-16H,3,8-13H2,1-2H3,(H,22,27)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.484 g/mol  logS: -3.26897  SlogP: 1.5567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452325  Sterimol/B1: 2.58457  Sterimol/B2: 4.24073  Sterimol/B3: 4.38669
  Sterimol/B4: 6.51269  Sterimol/L: 20.9408 
 
 Surface and Volume Properties
  Accessible surface: 692.629  Positive charged surface: 474.609  Negative charged surface: 218.02  Volume: 378.125
  Hydrophobic surface: 534.293  Hydrophilic surface: 158.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs00423117
ASINEX-ZINC04986294