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PUBCHEM-ZINC04345187

 MMsINC code: MMs03115069
Type: Neutral
Formula: C27H27N3O2
SMILES:   O(C)c1cc(ccc1)-c1nn(-c2cc(ccc2C)C)c(c1)C(=O)NCCc1ccccc1
InChI:   InChI=1/C27H27N3O2/c1-19-12-13-20(2)25(16-19)30-26(27(31)28-15-14-21-8-5-4-6-9-21)18-24(29-30)22-10-7-11-23(17-22)32-3/h4-13,16-18H,14-15H2,1-3H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -6.74716  SlogP: 5.13721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572431  Sterimol/B1: 2.4061  Sterimol/B2: 3.01532  Sterimol/B3: 6.58264
  Sterimol/B4: 7.81694  Sterimol/L: 21.5021 
 
 Surface and Volume Properties
  Accessible surface: 732.979  Positive charged surface: 437.315  Negative charged surface: 295.663  Volume: 430.625
  Hydrophobic surface: 674.293  Hydrophilic surface: 58.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.