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CHEMDIV-ZINC06811638

 MMsINC code: MMs01039369
Type: Neutral
Formula: C29H43NO2
SMILES:   O(CC)c1ccc(cc1)C(O)(C(CN1CCCCCC1)c1ccccc1)CCCCCC
InChI:   InChI=1/C29H43NO2/c1-3-5-6-12-21-29(31,26-17-19-27(20-18-26)32-4-2)28(25-15-10-9-11-16-25)24-30-22-13-7-8-14-23-30/h9-11,15-20,28,31H,3-8,12-14,21-24H2,1-2H3/t28-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.668 g/mol  logS: -6.68109  SlogP: 7.2146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124456  Sterimol/B1: 2.61218  Sterimol/B2: 3.84122  Sterimol/B3: 4.94179
  Sterimol/B4: 10.7634  Sterimol/L: 18.4783 
 
 Surface and Volume Properties
  Accessible surface: 760.417  Positive charged surface: 579.759  Negative charged surface: 180.657  Volume: 476.375
  Hydrophobic surface: 686.054  Hydrophilic surface: 74.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01039370
CHEMDIV-ZINC06811638