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CHEMDIV-ZINC02911996

 MMsINC code: MMs00889557
Type: Neutral
Formula: C27H28N2O2
SMILES:   O(CC)c1ccc(cc1)CNC(=O)CCc1c2c(n(c1)Cc1ccccc1)cccc2
InChI:   InChI=1/C27H28N2O2/c1-2-31-24-15-12-21(13-16-24)18-28-27(30)17-14-23-20-29(19-22-8-4-3-5-9-22)26-11-7-6-10-25(23)26/h3-13,15-16,20H,2,14,17-19H2,1H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -5.5717  SlogP: 5.87007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423467  Sterimol/B1: 2.54461  Sterimol/B2: 5.07274  Sterimol/B3: 5.76256
  Sterimol/B4: 5.82582  Sterimol/L: 23.6556 
 
 Surface and Volume Properties
  Accessible surface: 770.57  Positive charged surface: 486.456  Negative charged surface: 279.563  Volume: 427.5
  Hydrophobic surface: 669.102  Hydrophilic surface: 101.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.