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CHEMBRIDGE-ZINC01225468

 MMsINC code: MMs00690454
Type: Neutral
Formula: C26H31NO2
SMILES:   O(C)c1ccc(cc1)C(=O)NCC12CC3(CC(C1)CC(C3)C2)c1ccc(cc1)C
InChI:   InChI=1/C26H31NO2/c1-18-3-7-22(8-4-18)26-14-19-11-20(15-26)13-25(12-19,16-26)17-27-24(28)21-5-9-23(29-2)10-6-21/h3-10,19-20H,11-17H2,1-2H3,(H,27,28)/t19-,20+,25+,26-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.539 g/mol  logS: -7.27519  SlogP: 5.27162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352337  Sterimol/B1: 3.62181  Sterimol/B2: 3.62739  Sterimol/B3: 3.66382
  Sterimol/B4: 6.28266  Sterimol/L: 21.4262 
 
 Surface and Volume Properties
  Accessible surface: 670.875  Positive charged surface: 458.16  Negative charged surface: 212.715  Volume: 397.625
  Hydrophobic surface: 625.603  Hydrophilic surface: 45.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.