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PUBCHEM-ZINC02016762

 MMsINC code: MMs02852676
Type: Neutral
Formula: C12H19NO
SMILES:   OC(Cc1ccccc1)CNC(C)C
InChI:   InChI=1/C12H19NO/c1-10(2)13-9-12(14)8-11-6-4-3-5-7-11/h3-7,10,12-14H,8-9H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.29 g/mol  logS: -1.63873  SlogP: 1.58797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623759  Sterimol/B1: 2.48578  Sterimol/B2: 3.06541  Sterimol/B3: 3.5478
  Sterimol/B4: 4.84834  Sterimol/L: 14.6051 
 
 Surface and Volume Properties
  Accessible surface: 447.64  Positive charged surface: 296.841  Negative charged surface: 150.798  Volume: 217.625
  Hydrophobic surface: 361.068  Hydrophilic surface: 86.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02852677
PUBCHEM-ZINC02016762