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PUBCHEM-ZINC05997006

 MMsINC code: MMs03481024
Type: Neutral
Formula: C27H26N3O2+
SMILES:   O(C)c1ccccc1N1CC(CC1=O)c1[n+](c2c([nH]1)cccc2)C\C=C/c1ccccc1
InChI:   InChI=1/C27H25N3O2/c1-32-25-16-8-7-15-24(25)30-19-21(18-26(30)31)27-28-22-13-5-6-14-23(22)29(27)17-9-12-20-10-3-2-4-11-20/h2-16,21H,17-19H2,1H3/p+1/b12-9-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.524 g/mol  logS: -5.66091  SlogP: 4.9643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690582  Sterimol/B1: 2.29766  Sterimol/B2: 2.97475  Sterimol/B3: 5.20689
  Sterimol/B4: 10.1046  Sterimol/L: 19.0407 
 
 Surface and Volume Properties
  Accessible surface: 721.166  Positive charged surface: 457.776  Negative charged surface: 263.39  Volume: 425.875
  Hydrophobic surface: 636.043  Hydrophilic surface: 85.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.