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PUBCHEM-ZINC02043282

 MMsINC code: MMs02863990
Type: Neutral
Formula: C12H19N
SMILES:   N(CC(CC)c1ccccc1)(C)C
InChI:   InChI=1/C12H19N/c1-4-11(10-13(2)3)12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.291 g/mol  logS: -2.03479  SlogP: 2.7418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232618  Sterimol/B1: 2.26277  Sterimol/B2: 2.87547  Sterimol/B3: 4.18312
  Sterimol/B4: 6.23993  Sterimol/L: 12.2566 
 
 Surface and Volume Properties
  Accessible surface: 418.991  Positive charged surface: 320.036  Negative charged surface: 98.9554  Volume: 209.625
  Hydrophobic surface: 396.753  Hydrophilic surface: 22.238
 
 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


MMs02863991
PUBCHEM-ZINC02043282