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PUBCHEM-ZINC06904459

 MMsINC code: MMs03895196
Type: Neutral
Formula: C11H21N3
SMILES:   N1CCCCC1N=NC1CCCCC1
InChI:   InChI=1/C11H21N3/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12-11/h10-12H,1-9H2/b14-13+/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.32149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.31 g/mol  logS: -1.50292  SlogP: 2.8709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667109  Sterimol/B1: 3.17245  Sterimol/B2: 3.31674  Sterimol/B3: 3.46196
  Sterimol/B4: 4.14405  Sterimol/L: 14.3039 
 
 Surface and Volume Properties
  Accessible surface: 446.981  Positive charged surface: 367.863  Negative charged surface: 79.118  Volume: 214.125
  Hydrophobic surface: 412.871  Hydrophilic surface: 34.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.