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PUBCHEM-ZINC05494771

 MMsINC code: MMs03286089
Type: Neutral
Formula: C28H27NO3
SMILES:   O=C1N(C(=O)\C=C\C)C(CC1)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H27NO3/c1-2-12-26(30)29-25(19-20-27(29)31)21-32-28(22-13-6-3-7-14-22,23-15-8-4-9-16-23)24-17-10-5-11-18-24/h2-18,25H,19-21H2,1H3/b12-2+/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.528 g/mol  logS: -6.54993  SlogP: 5.4003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325056  Sterimol/B1: 4.2152  Sterimol/B2: 4.65692  Sterimol/B3: 6.46095
  Sterimol/B4: 8.21551  Sterimol/L: 15.0462 
 
 Surface and Volume Properties
  Accessible surface: 683.6  Positive charged surface: 399.591  Negative charged surface: 284.008  Volume: 425.625
  Hydrophobic surface: 621.025  Hydrophilic surface: 62.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.