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PUBCHEM-ZINC05601727

 MMsINC code: MMs03320889
Type: Neutral
Formula: C19H25NO
SMILES:   O(C(c1cc(C)c(cc1)C)c1ccccc1)CCN(C)C
InChI:   InChI=1/C19H25NO/c1-15-10-11-18(14-16(15)2)19(21-13-12-20(3)4)17-8-6-5-7-9-17/h5-11,14,19H,12-13H2,1-4H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.415 g/mol  logS: -4.11471  SlogP: 4.06654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15493  Sterimol/B1: 2.99204  Sterimol/B2: 3.14573  Sterimol/B3: 5.1422
  Sterimol/B4: 8.15825  Sterimol/L: 14.3136 
 
 Surface and Volume Properties
  Accessible surface: 573.066  Positive charged surface: 418.414  Negative charged surface: 154.652  Volume: 316.25
  Hydrophobic surface: 573.066  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03320890
PUBCHEM-ZINC05601727