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ASINEX-ZINC04969391

 MMsINC code: MMs00418412
Type: Neutral
Formula: C13H27N3O
SMILES:   O=C(N1CCC(CC1)C)CNCCCN(C)C
InChI:   InChI=1/C13H27N3O/c1-12-5-9-16(10-6-12)13(17)11-14-7-4-8-15(2)3/h12,14H,4-11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.379 g/mol  logS: -0.79309  SlogP: 0.7862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032119  Sterimol/B1: 2.51783  Sterimol/B2: 2.57301  Sterimol/B3: 4.19295
  Sterimol/B4: 5.01612  Sterimol/L: 18.046 
 
 Surface and Volume Properties
  Accessible surface: 538.389  Positive charged surface: 470.26  Negative charged surface: 68.1282  Volume: 269.875
  Hydrophobic surface: 462.613  Hydrophilic surface: 75.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00418413
ASINEX-ZINC04969391