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CHEMBRIDGE-ZINC03062920

 MMsINC code: MMs00752084
Type: Neutral
Formula: C26H19NO3
SMILES:   O=C1N(C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C(=O)C)c1ccccc1
InChI:   InChI=1/C26H19NO3/c1-15(28)26-19-13-7-5-11-17(19)21(18-12-6-8-14-20(18)26)22-23(26)25(30)27(24(22)29)16-9-3-2-4-10-16/h2-14,21-23H,1H3/t21-,22-,23-,26+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.442 g/mol  logS: -5.39602  SlogP: 3.8264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270351  Sterimol/B1: 2.21163  Sterimol/B2: 3.13316  Sterimol/B3: 7.47554
  Sterimol/B4: 7.859  Sterimol/L: 15.0098 
 
 Surface and Volume Properties
  Accessible surface: 595.584  Positive charged surface: 310.903  Negative charged surface: 284.681  Volume: 366.25
  Hydrophobic surface: 519.924  Hydrophilic surface: 75.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.