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NCID-ZINC05954715

 MMsINC code: MMs02512860
Type: Neutral
Formula: C28H33NO2
SMILES:   OC(CC1N(C)C(CCC1)CC(O)c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H33NO2/c1-29-25(20-27(30)22-12-5-2-6-13-22)18-11-19-26(29)21-28(31,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-10,12-17,25-27,30-31H,11,18-21H2,1H3/t25-,26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.577 g/mol  logS: -5.54474  SlogP: 5.6962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117477  Sterimol/B1: 2.46128  Sterimol/B2: 4.77808  Sterimol/B3: 5.97026
  Sterimol/B4: 6.76975  Sterimol/L: 17.9088 
 
 Surface and Volume Properties
  Accessible surface: 684.61  Positive charged surface: 429.727  Negative charged surface: 254.883  Volume: 433.25
  Hydrophobic surface: 641.406  Hydrophilic surface: 43.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02512861
NCID-ZINC05954715