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APOLLO-ZINC01847836

 MMsINC code: MMs00050074
Type: Ionized
Formula: C9H20N3O+
SMILES:   O=C(N(CC)CC)N1CC[NH2+]CC1
InChI:   InChI=1/C9H19N3O/c1-3-11(4-2)9(13)12-7-5-10-6-8-12/h10H,3-8H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.279 g/mol  logS: 0.06184  SlogP: -0.6728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115144  Sterimol/B1: 2.34192  Sterimol/B2: 3.26003  Sterimol/B3: 3.3957
  Sterimol/B4: 6.08505  Sterimol/L: 11.635 
 
 Surface and Volume Properties
  Accessible surface: 410.382  Positive charged surface: 350.56  Negative charged surface: 59.8223  Volume: 203.625
  Hydrophobic surface: 286.62  Hydrophilic surface: 123.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00050073
APOLLO-ZINC01847836