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CHEMBRIDGE-ZINC04898345

 MMsINC code: MMs00809563
Type: Neutral
Formula: C25H27NO
SMILES:   OC1(C(C)C(NC(C1C)c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H27NO/c1-18-23(20-12-6-3-7-13-20)26-24(21-14-8-4-9-15-21)19(2)25(18,27)22-16-10-5-11-17-22/h3-19,23-24,26-27H,1-2H3/t18-,19+,23-,24+,25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.497 g/mol  logS: -5.41456  SlogP: 5.7347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284619  Sterimol/B1: 3.46985  Sterimol/B2: 5.01133  Sterimol/B3: 6.21112
  Sterimol/B4: 6.62715  Sterimol/L: 13.9897 
 
 Surface and Volume Properties
  Accessible surface: 598.236  Positive charged surface: 340.751  Negative charged surface: 257.485  Volume: 367
  Hydrophobic surface: 539.169  Hydrophilic surface: 59.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00809564
CHEMBRIDGE-ZINC04898345