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PUBCHEM-ZINC03033245

 MMsINC code: MMs02983477
Type: Neutral
Formula: C27H27N3O
SMILES:   O=C(NCCCCCC)c1cc2nc(c(nc2cc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C27H27N3O/c1-2-3-4-11-18-28-27(31)22-16-17-23-24(19-22)30-26(21-14-9-6-10-15-21)25(29-23)20-12-7-5-8-13-20/h5-10,12-17,19H,2-4,11,18H2,1H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.533 g/mol  logS: -7.69521  SlogP: 6.2739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133357  Sterimol/B1: 3.06826  Sterimol/B2: 3.27766  Sterimol/B3: 4.89083
  Sterimol/B4: 6.50858  Sterimol/L: 23.2377 
 
 Surface and Volume Properties
  Accessible surface: 750.679  Positive charged surface: 482.811  Negative charged surface: 263.698  Volume: 421.125
  Hydrophobic surface: 646.219  Hydrophilic surface: 104.46
 
 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.