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SIAL-ZINC04578000

MMsINC code: MMs03924146

Type: Neutral
Formula: C27H44N2O3
SMILES:   O(C(=O)Nc1ccccc1OCCCCC)C1C2CC(C(CC2)C1CN(CC)CC)(C)C
InChI:   InChI=1/C27H44N2O3/c1-6-9-12-17-31-24-14-11-10-13-23(24)28-26(30)32-25-20-15-16-22(27(4,5)18-20)21(25)19-29(7-2)8-3/h10-11,13-14,20-22,25H,6-9,12,15-19H2,1-5H3,(H,28,30)/t20-,21-,22-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=195.59 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.66 g/mol  logS: -6.81699  SlogP: 6.5868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863817  Sterimol/B1: 3.81551  Sterimol/B2: 4.23287  Sterimol/B3: 5.7322
  Sterimol/B4: 10.5039  Sterimol/L: 18.2214 
 
 Surface and Volume Properties
  Accessible surface: 793.651  Positive charged surface: 589.822  Negative charged surface: 203.83  Volume: 472.875
  Hydrophobic surface: 668.379  Hydrophilic surface: 125.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03924147
SIAL-ZINC04578000