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PUBCHEM-ZINC05964439

 MMsINC code: MMs03464813
Type: Neutral
Formula: C9H17N
SMILES:   N(C)(C)C1CCC(=CC1)C
InChI:   InChI=1/C9H17N/c1-8-4-6-9(7-5-8)10(2)3/h4,9H,5-7H2,1-3H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.242 g/mol  logS: -0.4391  SlogP: 2.0468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860457  Sterimol/B1: 2.5487  Sterimol/B2: 3.29359  Sterimol/B3: 3.52385
  Sterimol/B4: 3.69574  Sterimol/L: 10.8999 
 
 Surface and Volume Properties
  Accessible surface: 353.871  Positive charged surface: 292.461  Negative charged surface: 61.4096  Volume: 167
  Hydrophobic surface: 332.224  Hydrophilic surface: 21.647
 
 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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Ions/Tautomers related molecules


MMs03464814
PUBCHEM-ZINC05964439