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ASINEX-ZINC04810186

 MMsINC code: MMs00371937
Type: Ionized
Formula: C14H23N6O3+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCOC)N1CC[NH2+]CC1)C
InChI:   InChI=1/C14H22N6O3/c1-17-11-10(12(21)18(2)14(17)22)20(8-9-23-3)13(16-11)19-6-4-15-5-7-19/h15H,4-9H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.377 g/mol  logS: -1.25151  SlogP: -1.1789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110328  Sterimol/B1: 2.15596  Sterimol/B2: 2.6989  Sterimol/B3: 4.55378
  Sterimol/B4: 8.94784  Sterimol/L: 13.8169 
 
 Surface and Volume Properties
  Accessible surface: 550.412  Positive charged surface: 491.493  Negative charged surface: 58.9192  Volume: 305.875
  Hydrophobic surface: 384.487  Hydrophilic surface: 165.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00371936
ASINEX-ZINC04810186