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CHEMBLOCK-ZINC04171529

 MMsINC code: MMs00544893
Type: Tautomer
Formula: C27H30N2O2
SMILES:   O=C/1CC(C\C(=N/CCc2c3cc(ccc3[nH]c2C)C)\C\1=C(\O)/CC)c1ccccc1
InChI:   InChI=1/C27H30N2O2/c1-4-25(30)27-24(15-20(16-26(27)31)19-8-6-5-7-9-19)28-13-12-21-18(3)29-23-11-10-17(2)14-22(21)23/h5-11,14,20,29-30H,4,12-13,15-16H2,1-3H3/b27-25+,28-24+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.549 g/mol  logS: -5.26982  SlogP: 6.13701  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.206201  Sterimol/B1: 2.75509  Sterimol/B2: 3.02342  Sterimol/B3: 6.87073
  Sterimol/B4: 10.6576  Sterimol/L: 15.7419 
 
 Surface and Volume Properties
  Accessible surface: 735.386  Positive charged surface: 442.286  Negative charged surface: 288.068  Volume: 427
  Hydrophobic surface: 621.268  Hydrophilic surface: 114.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00544890
CHEMBLOCK-ZINC04171529