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PUBCHEM-ZINC05113204

 MMsINC code: MMs03201556
Type: Neutral
Formula: C10H23N3O2
SMILES:   OC(=O)CCNCCCCNCCCN
InChI:   InChI=1/C10H23N3O2/c11-5-3-8-12-6-1-2-7-13-9-4-10(14)15/h12-13H,1-9,11H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-15.9019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.313 g/mol  logS: 0.70115  SlogP: -0.2307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172912  Sterimol/B1: 2.46054  Sterimol/B2: 2.53607  Sterimol/B3: 2.80737
  Sterimol/B4: 3.14945  Sterimol/L: 20.1899 
 
 Surface and Volume Properties
  Accessible surface: 521.017  Positive charged surface: 427.456  Negative charged surface: 93.5604  Volume: 231
  Hydrophobic surface: 317.55  Hydrophilic surface: 203.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03201557
PUBCHEM-ZINC05113204