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CHEMDIV-ZINC04787301

 MMsINC code: MMs00954029
Type: Neutral
Formula: C28H26N4O3
SMILES:   O(C(=O)c1ccc(cc1)C1n2c3c(nc2NC(C)=C1C(=O)Nc1ccc(cc1C)C)cccc3
)C
InChI:   InChI=1/C28H26N4O3/c1-16-9-14-21(17(2)15-16)30-26(33)24-18(3)29-28-31-22-7-5-6-8-23(22)32(28)25(24)19-10-12-20(13-11-19)27(34)35-4/h5-15,25H,1-4H3,(H,29,31)(H,30,33)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.541 g/mol  logS: -7.6144  SlogP: 5.46284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149901  Sterimol/B1: 3.226  Sterimol/B2: 4.53266  Sterimol/B3: 5.80808
  Sterimol/B4: 9.37612  Sterimol/L: 18.4127 
 
 Surface and Volume Properties
  Accessible surface: 736.925  Positive charged surface: 459.585  Negative charged surface: 277.34  Volume: 451.125
  Hydrophobic surface: 619.76  Hydrophilic surface: 117.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.