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PUBCHEM-ZINC04561743

 MMsINC code: MMs03134397
Type: Neutral
Formula: C27H27N3O
SMILES:   O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)Cc1c2cc(ccc2[nH]c1C)CC
InChI:   InChI=1/C27H27N3O/c1-4-18-10-12-24-22(14-18)21(17(3)28-24)16-27(31)29-19-11-13-26-23(15-19)20-8-6-7-9-25(20)30(26)5-2/h6-15,28H,4-5,16H2,1-3H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.533 g/mol  logS: -7.36657  SlogP: 6.61406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901202  Sterimol/B1: 2.3233  Sterimol/B2: 2.93746  Sterimol/B3: 5.11006
  Sterimol/B4: 9.69599  Sterimol/L: 17.3879 
 
 Surface and Volume Properties
  Accessible surface: 721.659  Positive charged surface: 440.872  Negative charged surface: 265.622  Volume: 418.625
  Hydrophobic surface: 613.848  Hydrophilic surface: 107.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.