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PUBCHEM-ZINC03934004

 MMsINC code: MMs03084810
Type: Neutral
Formula: C27H22N4O4
SMILES:   O1C2n3c4c(c5c(CNC5=O)c5c6c(n(c45)C1(C)C(OC)/C(=N/O)/C2)cccc6
)c1c3cccc1
InChI:   InChI=1/C27H22N4O4/c1-27-25(34-2)16(29-33)11-19(35-27)30-17-9-5-3-7-13(17)21-22-15(12-28-26(22)32)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,19,25,33H,11-12H2,1-2H3,(H,28,32)/b29-16-/t19-,25-,27+/m1/s1

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Potential Energy
Epot(MMFF94)=173.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.497 g/mol  logS: -6.58994  SlogP: 5.2696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155004  Sterimol/B1: 2.19132  Sterimol/B2: 4.15545  Sterimol/B3: 7.20357
  Sterimol/B4: 8.16995  Sterimol/L: 15.2094 
 
 Surface and Volume Properties
  Accessible surface: 634.687  Positive charged surface: 402.656  Negative charged surface: 211.34  Volume: 415.5
  Hydrophobic surface: 474.944  Hydrophilic surface: 159.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.