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NCID-ZINC01689803

 MMsINC code: MMs02322218
Type: Neutral
Formula: C11H26N2
SMILES:   NCCCCCCCCCCCN
InChI:   InChI=1/C11H26N2/c12-10-8-6-4-2-1-3-5-7-9-11-13/h1-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.41311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.343 g/mol  logS: -2.35644  SlogP: 2.4147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211588  Sterimol/B1: 2.11453  Sterimol/B2: 2.45947  Sterimol/B3: 2.4601
  Sterimol/B4: 2.99871  Sterimol/L: 19.1816 
 
 Surface and Volume Properties
  Accessible surface: 499.258  Positive charged surface: 436.393  Negative charged surface: 62.8642  Volume: 232.5
  Hydrophobic surface: 364.708  Hydrophilic surface: 134.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02322219
NCID-ZINC01689803