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IBS-ZINC02250179

 MMsINC code: MMs01815132
Type: Neutral
Formula: C21H35NO2
SMILES:   O(C(C)C)c1ccc(cc1)C(C(C)C)CC(=O)N(CCC)CCC
InChI:   InChI=1/C21H35NO2/c1-7-13-22(14-8-2)21(23)15-20(16(3)4)18-9-11-19(12-10-18)24-17(5)6/h9-12,16-17,20H,7-8,13-15H2,1-6H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.516 g/mol  logS: -4.67683  SlogP: 5.2521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220862  Sterimol/B1: 2.48233  Sterimol/B2: 5.84735  Sterimol/B3: 6.6103
  Sterimol/B4: 7.905  Sterimol/L: 14.6168 
 
 Surface and Volume Properties
  Accessible surface: 670.082  Positive charged surface: 486.245  Negative charged surface: 183.837  Volume: 375.25
  Hydrophobic surface: 524.588  Hydrophilic surface: 145.494
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.