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PUBCHEM-ZINC06706656

 MMsINC code: MMs03843593
Type: Neutral
Formula: C25H22N2O3
SMILES:   OC=1N(c2ccc(cc2C)C)C(=O)c2c(cccc2)C=1\C=N\c1cc(O)ccc1C
InChI:   InChI=1/C25H22N2O3/c1-15-8-11-23(17(3)12-15)27-24(29)20-7-5-4-6-19(20)21(25(27)30)14-26-22-13-18(28)10-9-16(22)2/h4-14,28,30H,1-3H3/b26-14+

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Potential Energy
Epot(MMFF94)=145.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.462 g/mol  logS: -6.00082  SlogP: 5.60696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724174  Sterimol/B1: 3.80513  Sterimol/B2: 4.26259  Sterimol/B3: 4.5272
  Sterimol/B4: 8.96455  Sterimol/L: 17.7909 
 
 Surface and Volume Properties
  Accessible surface: 661.959  Positive charged surface: 381.933  Negative charged surface: 280.026  Volume: 385.5
  Hydrophobic surface: 547.78  Hydrophilic surface: 114.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.