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ASINEX-ZINC00191118

 MMsINC code: MMs00088762
Type: Ionized
Formula: C10H19N2O2+
SMILES:   O=C1N(CCC1)C(=O)C[NH+](CC)CC
InChI:   InChI=1/C10H18N2O2/c1-3-11(4-2)8-10(14)12-7-5-6-9(12)13/h3-8H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.4725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.274 g/mol  logS: -0.80488  SlogP: -0.9399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119411  Sterimol/B1: 2.28716  Sterimol/B2: 2.652  Sterimol/B3: 4.35984
  Sterimol/B4: 6.55872  Sterimol/L: 12.3487 
 
 Surface and Volume Properties
  Accessible surface: 431.992  Positive charged surface: 323.083  Negative charged surface: 108.909  Volume: 209.75
  Hydrophobic surface: 314.502  Hydrophilic surface: 117.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00088761
ASINEX-ZINC00191118