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ENAMINE-ZINC03293369

 MMsINC code: MMs01354522
Type: Tautomer
Formula: C11H17N
SMILES:   N(Cc1ccc(cc1)C(C)C)C
InChI:   InChI=1/C11H17N/c1-9(2)11-6-4-10(5-7-11)8-12-3/h4-7,9,12H,8H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.264 g/mol  logS: -2.62974  SlogP: 2.7958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928882  Sterimol/B1: 2.39469  Sterimol/B2: 3.33687  Sterimol/B3: 4.07997
  Sterimol/B4: 4.80741  Sterimol/L: 13.096 
 
 Surface and Volume Properties
  Accessible surface: 406.465  Positive charged surface: 305.118  Negative charged surface: 101.347  Volume: 192.375
  Hydrophobic surface: 336.301  Hydrophilic surface: 70.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01354521
ENAMINE-ZINC03293369