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ASINEX-ZINC04712967

 MMsINC code: MMs00362420
Type: Ionized
Formula: C11H19N2O2+
SMILES:   O=C1N(C)C(=O)CC1[NH+]1CCC(CC1)C
InChI:   InChI=1/C11H18N2O2/c1-8-3-5-13(6-4-8)9-7-10(14)12(2)11(9)15/h8-9H,3-7H2,1-2H3/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.285 g/mol  logS: -1.21806  SlogP: -0.9415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070792  Sterimol/B1: 2.57611  Sterimol/B2: 3.4404  Sterimol/B3: 3.65468
  Sterimol/B4: 4.21136  Sterimol/L: 13.5086 
 
 Surface and Volume Properties
  Accessible surface: 424.427  Positive charged surface: 335.751  Negative charged surface: 88.6752  Volume: 215.375
  Hydrophobic surface: 310.754  Hydrophilic surface: 113.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00362419
ASINEX-ZINC04712967