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CHEMBLOCK-ZINC04708720

 MMsINC code: MMs00571609
Type: Neutral
Formula: C27H23N3O2
SMILES:   O=C(Nc1cc2c(c3c(nc2-c2ccccc2)cc(NC(=O)C2CC2)cc3)cc1)C1CC1
InChI:   InChI=1/C27H23N3O2/c31-26(17-6-7-17)28-19-10-12-21-22-13-11-20(29-27(32)18-8-9-18)15-24(22)30-25(23(21)14-19)16-4-2-1-3-5-16/h1-5,10-15,17-18H,6-9H2,(H,28,31)(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.5 g/mol  logS: -7.26838  SlogP: 5.752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301733  Sterimol/B1: 2.36201  Sterimol/B2: 3.33454  Sterimol/B3: 3.51495
  Sterimol/B4: 11.068  Sterimol/L: 20.5411 
 
 Surface and Volume Properties
  Accessible surface: 742.26  Positive charged surface: 426.085  Negative charged surface: 298.234  Volume: 412.125
  Hydrophobic surface: 554.706  Hydrophilic surface: 187.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.