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ASINEX-ZINC04129037

 MMsINC code: MMs00306657
Type: Neutral
Formula: C12H26N2O
SMILES:   OCC(NC1CC(N(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/t9-,10-,11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.353 g/mol  logS: -0.66317  SlogP: 1.0756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18156  Sterimol/B1: 2.39327  Sterimol/B2: 3.11224  Sterimol/B3: 4.6109
  Sterimol/B4: 6.02808  Sterimol/L: 12.0357 
 
 Surface and Volume Properties
  Accessible surface: 456.838  Positive charged surface: 380.386  Negative charged surface: 76.4523  Volume: 242.5
  Hydrophobic surface: 348.219  Hydrophilic surface: 108.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00306658
ASINEX-ZINC04129037