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ACROSORGANICS-ZINC05842663

 MMsINC code: MMs00018784
Type: Neutral
Formula: C7H16N2
SMILES:   NC1CCCCC1CN
InChI:   InChI=1/C7H16N2/c8-5-6-3-1-2-4-7(6)9/h6-7H,1-5,8-9H2/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.60201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.219 g/mol  logS: -0.31896  SlogP: 0.4626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154176  Sterimol/B1: 2.44372  Sterimol/B2: 2.64483  Sterimol/B3: 3.08589
  Sterimol/B4: 6.07043  Sterimol/L: 9.92354 
 
 Surface and Volume Properties
  Accessible surface: 322.047  Positive charged surface: 266.262  Negative charged surface: 55.7846  Volume: 145.75
  Hydrophobic surface: 212.37  Hydrophilic surface: 109.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00018785
ACROSORGANICS-ZINC05842663