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ALFAAESAR-ZINC02506576

 MMsINC code: MMs00023202
Type: Neutral
Formula: C6H14N2
SMILES:   N1CC(CCC1)CN
InChI:   InChI=1/C6H14N2/c7-4-6-2-1-3-8-5-6/h6,8H,1-5,7H2/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.63414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.192 g/mol  logS: 0.32245  SlogP: -0.0553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157659  Sterimol/B1: 2.61175  Sterimol/B2: 2.90587  Sterimol/B3: 3.17639
  Sterimol/B4: 4.34898  Sterimol/L: 9.81489 
 
 Surface and Volume Properties
  Accessible surface: 301.055  Positive charged surface: 263.207  Negative charged surface: 37.8479  Volume: 132.375
  Hydrophobic surface: 214.7  Hydrophilic surface: 86.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00023203
ALFAAESAR-ZINC02506576