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CHEMBLOCK-ZINC04171658

 MMsINC code: MMs00544987
Type: Tautomer
Formula: C25H26N2O2
SMILES:   O=C1CC(C\C(=N\CCc2c3c([nH]c2C)cccc3)\C1C(=O)C)c1ccccc1
InChI:   InChI=1/C25H26N2O2/c1-16-20(21-10-6-7-11-22(21)27-16)12-13-26-23-14-19(18-8-4-3-5-9-18)15-24(29)25(23)17(2)28/h3-11,19,25,27H,12-15H2,1-2H3/b26-23-/t19-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.495 g/mol  logS: -4.49247  SlogP: 4.81169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883108  Sterimol/B1: 2.23828  Sterimol/B2: 4.06731  Sterimol/B3: 4.28133
  Sterimol/B4: 7.74821  Sterimol/L: 19.3384 
 
 Surface and Volume Properties
  Accessible surface: 659.931  Positive charged surface: 388.106  Negative charged surface: 267.912  Volume: 389.5
  Hydrophobic surface: 567.79  Hydrophilic surface: 92.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00544985
CHEMBLOCK-ZINC04171658