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PUBCHEM-ZINC00681848

 MMsINC code: MMs02726564
Type: Neutral
Formula: C27H24N2O2
SMILES:   O(CC)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1cc2CCCc2cc1
InChI:   InChI=1/C27H24N2O2/c1-2-31-22-10-6-9-20(16-22)26-17-24(23-11-3-4-12-25(23)29-26)27(30)28-21-14-13-18-7-5-8-19(18)15-21/h3-4,6,9-17H,2,5,7-8H2,1H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.501 g/mol  logS: -8.0772  SlogP: 6.04144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016184  Sterimol/B1: 3.1728  Sterimol/B2: 3.49779  Sterimol/B3: 4.23046
  Sterimol/B4: 8.72013  Sterimol/L: 21.8556 
 
 Surface and Volume Properties
  Accessible surface: 731.101  Positive charged surface: 445.744  Negative charged surface: 273.491  Volume: 406.125
  Hydrophobic surface: 652.287  Hydrophilic surface: 78.814
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.