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PUBCHEM-ZINC03993519

 MMsINC code: MMs03086381
Type: Neutral
Formula: C25H25N3O5
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3c(cccc3)c4\C=N\OC(C)(C)C)C2=O)C(O)(CC)
C1=O
InChI:   InChI=1/C25H25N3O5/c1-5-25(31)18-10-20-21-16(12-28(20)22(29)17(18)13-32-23(25)30)15(11-26-33-24(2,3)4)14-8-6-7-9-19(14)27-21/h6-11,31H,5,12-13H2,1-4H3/b26-11+/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.491 g/mol  logS: -5.63283  SlogP: 3.3414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401537  Sterimol/B1: 2.79554  Sterimol/B2: 4.42466  Sterimol/B3: 5.41248
  Sterimol/B4: 8.39166  Sterimol/L: 17.4153 
 
 Surface and Volume Properties
  Accessible surface: 699.7  Positive charged surface: 431.218  Negative charged surface: 263.046  Volume: 417
  Hydrophobic surface: 450.15  Hydrophilic surface: 249.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.