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IBS-ZINC02250178

 MMsINC code: MMs01815131
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6142 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: 0.0846291  Sterimol/B1: 3.25717  Sterimol/B2: 4.51813  Sterimol/B3: 6.61018
  Sterimol/B4: 7.09391  Sterimol/L: 17.2268 
 
 Surface and Volume Properties
  Accessible surface: 661.871  Positive charged surface: 476.526  Negative charged surface: 185.345  Volume: 376.375
  Hydrophobic surface: 516.599  Hydrophilic surface: 145.272
 
 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.