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PUBCHEM-ZINC02978994

 MMsINC code: MMs02972206
Type: Neutral
Formula: C26H30N2O3
SMILES:   O(CC(O)CN(CC=C)CC=C)c1cc2c(n(c(C)c2C(=O)C)-c2ccccc2)cc1
InChI:   InChI=1/C26H30N2O3/c1-5-14-27(15-6-2)17-22(30)18-31-23-12-13-25-24(16-23)26(20(4)29)19(3)28(25)21-10-8-7-9-11-21/h5-13,16,22,30H,1-2,14-15,17-18H2,3-4H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.537 g/mol  logS: -4.7565  SlogP: 4.55522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353902  Sterimol/B1: 3.54699  Sterimol/B2: 4.20079  Sterimol/B3: 5.01757
  Sterimol/B4: 7.38405  Sterimol/L: 20.3223 
 
 Surface and Volume Properties
  Accessible surface: 759.616  Positive charged surface: 469.911  Negative charged surface: 284.517  Volume: 431
  Hydrophobic surface: 598.584  Hydrophilic surface: 161.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02972207
PUBCHEM-ZINC02978994