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ASINEX-ZINC00189096

 MMsINC code: MMs00088303
Type: Ionized
Formula: C16H22N5+
SMILES:   [NH+]1(CCCCC1)CCN1c2n(N=C1C)c1c(n2)cccc1
InChI:   InChI=1/C16H21N5/c1-13-18-21-15-8-4-3-7-14(15)17-16(21)20(13)12-11-19-9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.387 g/mol  logS: -3.38697  SlogP: 1.1066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408597  Sterimol/B1: 2.23262  Sterimol/B2: 3.11533  Sterimol/B3: 3.44841
  Sterimol/B4: 8.45907  Sterimol/L: 16.4511 
 
 Surface and Volume Properties
  Accessible surface: 546.092  Positive charged surface: 385.935  Negative charged surface: 160.157  Volume: 290.75
  Hydrophobic surface: 464.929  Hydrophilic surface: 81.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00088301
ASINEX-ZINC00189096