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PUBCHEM-ZINC06029475

 MMsINC code: MMs03502488
Type: Neutral
Formula: C26H23NO3
SMILES:   O(C(=O)c1c2c(nc3c1cccc3)/C(/CC2)=C/c1ccccc1)C1CCCCC1=O
InChI:   InChI=1/C26H23NO3/c28-22-12-6-7-13-23(22)30-26(29)24-19-10-4-5-11-21(19)27-25-18(14-15-20(24)25)16-17-8-2-1-3-9-17/h1-5,8-11,16,23H,6-7,12-15H2/b18-16+/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.474 g/mol  logS: -5.79815  SlogP: 5.39007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300618  Sterimol/B1: 2.94742  Sterimol/B2: 3.06948  Sterimol/B3: 4.03954
  Sterimol/B4: 10.5037  Sterimol/L: 18.3153 
 
 Surface and Volume Properties
  Accessible surface: 666.661  Positive charged surface: 396.06  Negative charged surface: 266.052  Volume: 388.5
  Hydrophobic surface: 595.7  Hydrophilic surface: 70.961
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.