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ASINEX-ZINC04969445

 MMsINC code: MMs00418482
Type: Neutral
Formula: C13H27N3O2
SMILES:   O1CCN(CC1)C(=O)CNCCCN(CC)CC
InChI:   InChI=1/C13H27N3O2/c1-3-15(4-2)7-5-6-14-12-13(17)16-8-10-18-11-9-16/h14H,3-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.378 g/mol  logS: -0.46962  SlogP: 0.1667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040351  Sterimol/B1: 2.41061  Sterimol/B2: 3.33704  Sterimol/B3: 3.5961
  Sterimol/B4: 6.18204  Sterimol/L: 16.9594 
 
 Surface and Volume Properties
  Accessible surface: 551.472  Positive charged surface: 462.594  Negative charged surface: 88.8778  Volume: 276.5
  Hydrophobic surface: 442.9  Hydrophilic surface: 108.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00418483
ASINEX-ZINC04969445