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ENAMINE-ZINC03303516

 MMsINC code: MMs01359826
Type: Neutral
Formula: C32H26N4O5
SMILES:   O(C)c1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2n(nc(c2)-c2ccccc2)-c2
ccccc2)cc1
InChI:   InChI=1/C32H26N4O5/c1-40-29-15-9-8-14-26(29)34-31(38)23-16-18-24(19-17-23)33-30(37)21-41-32(39)28-20-27(22-10-4-2-5-11-22)35-36(28)25-12-6-3-7-13-25/h2-20H,21H2,1H3,(H,33,37)(H,34,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.583 g/mol  logS: -8.48542  SlogP: 5.5957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00786287  Sterimol/B1: 2.66878  Sterimol/B2: 2.79191  Sterimol/B3: 3.6401
  Sterimol/B4: 7.38723  Sterimol/L: 26.8526 
 
 Surface and Volume Properties
  Accessible surface: 881.055  Positive charged surface: 516.809  Negative charged surface: 364.246  Volume: 511.625
  Hydrophobic surface: 750.204  Hydrophilic surface: 130.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.