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CHEMBRIDGE-ZINC02093118

 MMsINC code: MMs00702224
Type: Neutral
Formula: C27H26N2O2
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCc1ccccc1
InChI:   InChI=1/C27H26N2O2/c1-2-31-22-16-14-21(15-17-22)26-19-24(23-12-6-7-13-25(23)29-26)27(30)28-18-8-11-20-9-4-3-5-10-20/h3-7,9-10,12-17,19H,2,8,11,18H2,1H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -6.92346  SlogP: 5.66307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294583  Sterimol/B1: 2.32839  Sterimol/B2: 3.5998  Sterimol/B3: 3.76871
  Sterimol/B4: 14.9409  Sterimol/L: 17.0143 
 
 Surface and Volume Properties
  Accessible surface: 758.472  Positive charged surface: 452.805  Negative charged surface: 294.597  Volume: 418.875
  Hydrophobic surface: 672.086  Hydrophilic surface: 86.386
 
 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.