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PUBCHEM-ZINC06273204

 MMsINC code: MMs03652020
Type: Neutral
Formula: C29H41NO
SMILES:   O=C(N(C(CC)C)C/C(=C/c1ccccc1)/CCCCC)c1ccc(cc1)CCCC
InChI:   InChI=1/C29H41NO/c1-5-8-11-17-27(22-26-15-12-10-13-16-26)23-30(24(4)7-3)29(31)28-20-18-25(19-21-28)14-9-6-2/h10,12-13,15-16,18-22,24H,5-9,11,14,17,23H2,1-4H3/b27-22-/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.653 g/mol  logS: -8.65234  SlogP: 7.93377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105815  Sterimol/B1: 2.25873  Sterimol/B2: 3.14439  Sterimol/B3: 7.05389
  Sterimol/B4: 10.7926  Sterimol/L: 21.5744 
 
 Surface and Volume Properties
  Accessible surface: 789.844  Positive charged surface: 557.2  Negative charged surface: 232.645  Volume: 473.125
  Hydrophobic surface: 704.684  Hydrophilic surface: 85.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.