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CHEMDIV-ZINC06727337

 MMsINC code: MMs01002484
Type: Neutral
Formula: C28H41NO2
SMILES:   O(CCCCC)c1ccc(cc1)C(O)(C(CN1CCCCC1)c1ccccc1)CCC
InChI:   InChI=1/C28H41NO2/c1-3-5-12-22-31-26-17-15-25(16-18-26)28(30,19-4-2)27(24-13-8-6-9-14-24)23-29-20-10-7-11-21-29/h6,8-9,13-18,27,30H,3-5,7,10-12,19-23H2,1-2H3/t27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.641 g/mol  logS: -6.16587  SlogP: 6.8245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123166  Sterimol/B1: 3.02246  Sterimol/B2: 3.4023  Sterimol/B3: 7.2678
  Sterimol/B4: 9.46672  Sterimol/L: 20.3443 
 
 Surface and Volume Properties
  Accessible surface: 768.948  Positive charged surface: 584.477  Negative charged surface: 184.471  Volume: 463.375
  Hydrophobic surface: 702.696  Hydrophilic surface: 66.252
 
 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


MMs01002485
CHEMDIV-ZINC06727337