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PUBCHEM-ZINC06300620

 MMsINC code: MMs03665102
Type: Neutral
Formula: C26H27NO2
SMILES:   OC(=O)C1N(CCCC1)C(c1ccc(cc1)-c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C26H27NO2/c1-19-10-12-22(13-11-19)25(27-18-6-5-9-24(27)26(28)29)23-16-14-21(15-17-23)20-7-3-2-4-8-20/h2-4,7-8,10-17,24-25H,5-6,9,18H2,1H3,(H,28,29)/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.507 g/mol  logS: -6.67452  SlogP: 5.78602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147044  Sterimol/B1: 2.07099  Sterimol/B2: 4.03556  Sterimol/B3: 4.24405
  Sterimol/B4: 10.9053  Sterimol/L: 16.1243 
 
 Surface and Volume Properties
  Accessible surface: 657.744  Positive charged surface: 401.919  Negative charged surface: 245.887  Volume: 393.5
  Hydrophobic surface: 600.123  Hydrophilic surface: 57.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03665103
PUBCHEM-ZINC06300620