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PUBCHEM-ZINC06068535

 MMsINC code: MMs03521404
Type: Ionized
Formula: C10H20N4O+2
SMILES:   O\N=C\c1[n+](ccn1CCC[NH+](C)C)C
InChI:   InChI=1/C10H18N4O/c1-12(2)5-4-6-14-8-7-13(3)10(14)9-11-15/h7-9H,4-6H2,1-3H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.297 g/mol  logS: 0.51885  SlogP: -0.7191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697306  Sterimol/B1: 2.64578  Sterimol/B2: 3.99523  Sterimol/B3: 4.02625
  Sterimol/B4: 5.70147  Sterimol/L: 13.6283 
 
 Surface and Volume Properties
  Accessible surface: 470.459  Positive charged surface: 434.125  Negative charged surface: 36.3341  Volume: 229
  Hydrophobic surface: 251.949  Hydrophilic surface: 218.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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:


MMs03521403
PUBCHEM-ZINC06068535