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ASINEX-ZINC04225208

 MMsINC code: MMs00319214
Type: Ionized
Formula: C17H28N5O2+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC)C[NH+]1CC(CC(C1)C)C)C
InChI:   InChI=1/C17H27N5O2/c1-6-22-13(10-21-8-11(2)7-12(3)9-21)18-15-14(22)16(23)20(5)17(24)19(15)4/h11-12H,6-10H2,1-5H3/p+1/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-15.2097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.444 g/mol  logS: -1.85211  SlogP: 1.1384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104572  Sterimol/B1: 2.45274  Sterimol/B2: 3.41634  Sterimol/B3: 4.60399
  Sterimol/B4: 8.63499  Sterimol/L: 16.1645 
 
 Surface and Volume Properties
  Accessible surface: 593.887  Positive charged surface: 481.748  Negative charged surface: 112.139  Volume: 337
  Hydrophobic surface: 441.219  Hydrophilic surface: 152.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00319213
ASINEX-ZINC04225208