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CHEMBRIDGE-ZINC02051780

 MMsINC code: MMs00700878
Type: Neutral
Formula: C27H27NO3
SMILES:   O=C1N(CC(=O)C23CC4(CC(C2)CC(C4)C3)c2ccc(cc2)C)C(=O)c2c1cccc2
InChI:   InChI=1/C27H27NO3/c1-17-6-8-20(9-7-17)26-11-18-10-19(12-26)14-27(13-18,16-26)23(29)15-28-24(30)21-4-2-3-5-22(21)25(28)31/h2-9,18-19H,10-16H2,1H3/t18-,19+,26+,27-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.517 g/mol  logS: -7.64003  SlogP: 4.69832  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0756405  Sterimol/B1: 2.35963  Sterimol/B2: 3.99704  Sterimol/B3: 3.99883
  Sterimol/B4: 9.33501  Sterimol/L: 18.639 
 
 Surface and Volume Properties
  Accessible surface: 664.74  Positive charged surface: 405.818  Negative charged surface: 258.922  Volume: 400.75
  Hydrophobic surface: 567.458  Hydrophilic surface: 97.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.