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CHEMBRIDGE-ZINC04948241

 MMsINC code: MMs00812676
Type: Neutral
Formula: C12H19NO
SMILES:   O(C)c1ccc(cc1)CNC(C)(C)C
InChI:   InChI=1/C12H19NO/c1-12(2,3)13-9-10-5-7-11(14-4)8-6-10/h5-8,13H,9H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.29 g/mol  logS: -2.15739  SlogP: 2.8497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762107  Sterimol/B1: 2.7877  Sterimol/B2: 2.94396  Sterimol/B3: 4.10233
  Sterimol/B4: 4.87576  Sterimol/L: 14.2616 
 
 Surface and Volume Properties
  Accessible surface: 444.132  Positive charged surface: 311.565  Negative charged surface: 132.567  Volume: 217.625
  Hydrophobic surface: 361.206  Hydrophilic surface: 82.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs00812677
CHEMBRIDGE-ZINC04948241