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NCID-ZINC01651193

 MMsINC code: MMs02290677
Type: Neutral
Formula: C26H31NO2
SMILES:   OC1(CCN(CC1C(=O)\C=C\c1cc(ccc1)C)CC)\C=C\c1cc(ccc1)C
InChI:   InChI=1/C26H31NO2/c1-4-27-16-15-26(29,14-13-23-10-6-8-21(3)18-23)24(19-27)25(28)12-11-22-9-5-7-20(2)17-22/h5-14,17-18,24,29H,4,15-16,19H2,1-3H3/b12-11+,14-13+/t24-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.539 g/mol  logS: -5.54682  SlogP: 4.67204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108709  Sterimol/B1: 2.52737  Sterimol/B2: 3.92401  Sterimol/B3: 4.2128
  Sterimol/B4: 14.7372  Sterimol/L: 15.4958 
 
 Surface and Volume Properties
  Accessible surface: 732.564  Positive charged surface: 473.087  Negative charged surface: 259.476  Volume: 413.625
  Hydrophobic surface: 670.333  Hydrophilic surface: 62.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs02290678
NCID-ZINC01651193