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NCID-ZINC01656373

 MMsINC code: MMs02294888
Type: Tautomer
Formula: C9H16N2
SMILES:   n1(cccc1)C(CN(C)C)C
InChI:   InChI=1/C9H16N2/c1-9(8-10(2)3)11-6-4-5-7-11/h4-7,9H,8H2,1-3H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.241 g/mol  logS: 0.05279  SlogP: 1.7062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191182  Sterimol/B1: 2.12143  Sterimol/B2: 3.37629  Sterimol/B3: 3.83067
  Sterimol/B4: 5.15962  Sterimol/L: 11.5421 
 
 Surface and Volume Properties
  Accessible surface: 378.106  Positive charged surface: 284.133  Negative charged surface: 93.9731  Volume: 177
  Hydrophobic surface: 331.467  Hydrophilic surface: 46.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02294887
NCID-ZINC01656373