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ASINEX-ZINC04129041

 MMsINC code: MMs00306664
Type: Ionized
Formula: C12H28N2O+2
SMILES:   OCC([NH2+]C1CC([NH+](CC1C)C)C)CC
InChI:   InChI=1/C12H26N2O/c1-5-11(8-15)13-12-6-10(3)14(4)7-9(12)2/h9-13,15H,5-8H2,1-4H3/p+2/t9-,10-,11+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.369 g/mol  logS: -0.61439  SlogP: -1.3677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178031  Sterimol/B1: 2.21624  Sterimol/B2: 2.27147  Sterimol/B3: 4.82842
  Sterimol/B4: 7.02281  Sterimol/L: 12.1899 
 
 Surface and Volume Properties
  Accessible surface: 458.227  Positive charged surface: 396.313  Negative charged surface: 61.9141  Volume: 251.5
  Hydrophobic surface: 330.354  Hydrophilic surface: 127.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 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:


MMs00306663
ASINEX-ZINC04129041