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ASINEX-ZINC02511863

 MMsINC code: MMs00274218
Type: Ionized
Formula: C10H24N2O+2
SMILES:   OCCC[NH2+]C1CC[NH+](CC1)CC
InChI:   InChI=1/C10H22N2O/c1-2-12-7-4-10(5-8-12)11-6-3-9-13/h10-11,13H,2-9H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.315 g/mol  logS: -0.08541  SlogP: -2.0006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539384  Sterimol/B1: 2.48253  Sterimol/B2: 2.56491  Sterimol/B3: 3.43746
  Sterimol/B4: 5.04484  Sterimol/L: 15.5171 
 
 Surface and Volume Properties
  Accessible surface: 445.26  Positive charged surface: 386.254  Negative charged surface: 59.0061  Volume: 218
  Hydrophobic surface: 322.686  Hydrophilic surface: 122.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs00274217
ASINEX-ZINC02511863