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PUBCHEM-ZINC06382390

 MMsINC code: MMs03697314
Type: Tautomer
Formula: C25H22N2O4
SMILES:   Oc1cc(ccc1)C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(\O)/c1cc(ccc1C)C
InChI:   InChI=1/C25H22N2O4/c1-15-8-9-16(2)20(11-15)23(29)21-22(18-6-3-7-19(28)12-18)27(25(31)24(21)30)14-17-5-4-10-26-13-17/h3-13,22,28-29H,14H2,1-2H3/b23-21+/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -4.95825  SlogP: 4.38784  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125888  Sterimol/B1: 2.07492  Sterimol/B2: 3.4224  Sterimol/B3: 4.42377
  Sterimol/B4: 10.7445  Sterimol/L: 15.3468 
 
 Surface and Volume Properties
  Accessible surface: 656.564  Positive charged surface: 401.07  Negative charged surface: 255.494  Volume: 394.125
  Hydrophobic surface: 508.689  Hydrophilic surface: 147.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs03697310
PUBCHEM-ZINC06382390