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ACDBLOCKS-ZINC04234804

 MMsINC code: MMs00002072
Type: Neutral
Formula: C7H16N2
SMILES:   N1CCCC1CN(C)C
InChI:   InChI=1/C7H16N2/c1-9(2)6-7-4-3-5-8-7/h7-8H,3-6H2,1-2H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.219 g/mol  logS: 0.19225  SlogP: 0.3  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180134  Sterimol/B1: 2.30877  Sterimol/B2: 2.37589  Sterimol/B3: 4.08845
  Sterimol/B4: 4.39796  Sterimol/L: 10.2825 
 
 Surface and Volume Properties
  Accessible surface: 343.071  Positive charged surface: 316.588  Negative charged surface: 26.4834  Volume: 151.25
  Hydrophobic surface: 319.694  Hydrophilic surface: 23.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00002074
ACDBLOCKS-ZINC04234804


MMs00002073
ACDBLOCKS-ZINC04234804