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CHEMDIV-ZINC04554135

 MMsINC code: MMs00936981
Type: Neutral
Formula: C26H24N2O2
SMILES:   OC1(c2c(N(Cc3cc(ccc3C)C)C1=O)cccc2)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C26H24N2O2/c1-16-12-13-17(2)19(14-16)15-28-23-11-7-5-9-21(23)26(30,25(28)29)24-18(3)27-22-10-6-4-8-20(22)24/h4-14,27,30H,15H2,1-3H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.49 g/mol  logS: -6.48777  SlogP: 5.45376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140385  Sterimol/B1: 3.98974  Sterimol/B2: 4.12521  Sterimol/B3: 4.47653
  Sterimol/B4: 6.73413  Sterimol/L: 16.2222 
 
 Surface and Volume Properties
  Accessible surface: 635.702  Positive charged surface: 381.91  Negative charged surface: 251.107  Volume: 395.125
  Hydrophobic surface: 563.979  Hydrophilic surface: 71.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.