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PUBCHEM-ZINC06891388

 MMsINC code: MMs03892233
Type: Neutral
Formula: C12H19N
SMILES:   N(C(C)c1ccccc1)(CC)CC
InChI:   InChI=1/C12H19N/c1-4-13(5-2)11(3)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.291 g/mol  logS: -2.23796  SlogP: 3.1849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327208  Sterimol/B1: 3.33383  Sterimol/B2: 3.75689  Sterimol/B3: 4.42912
  Sterimol/B4: 4.81906  Sterimol/L: 11.242 
 
 Surface and Volume Properties
  Accessible surface: 399.333  Positive charged surface: 271.769  Negative charged surface: 127.564  Volume: 202.75
  Hydrophobic surface: 338.07  Hydrophilic surface: 61.263
 
 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


MMs03892234
PUBCHEM-ZINC06891388