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PUBCHEM-ZINC02089618

 MMsINC code: MMs02871742
Type: Neutral
Formula: C27H32N2O2
SMILES:   O(CCC)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NC1CCCCCCC1
InChI:   InChI=1/C27H32N2O2/c1-2-17-31-22-14-10-11-20(18-22)26-19-24(23-15-8-9-16-25(23)29-26)27(30)28-21-12-6-4-3-5-7-13-21/h8-11,14-16,18-19,21H,2-7,12-13,17H2,1H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.565 g/mol  logS: -7.59567  SlogP: 6.5333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027543  Sterimol/B1: 3.16438  Sterimol/B2: 3.72028  Sterimol/B3: 4.10047
  Sterimol/B4: 9.74542  Sterimol/L: 21.6198 
 
 Surface and Volume Properties
  Accessible surface: 742.804  Positive charged surface: 481.356  Negative charged surface: 251.726  Volume: 426.5
  Hydrophobic surface: 671.011  Hydrophilic surface: 71.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.