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CHEMSTAR-ZINC04045764

 MMsINC code: MMs01089494
Type: Neutral
Formula: C28H28N4O5
SMILES:   O1c2cc(ccc2OC1)\C=C(/NC(=O)c1ccccc1)\C(=O)N\N=C\c1ccc(N(CC)C
C)cc1O
InChI:   InChI=1/C28H28N4O5/c1-3-32(4-2)22-12-11-21(24(33)16-22)17-29-31-28(35)23(30-27(34)20-8-6-5-7-9-20)14-19-10-13-25-26(15-19)37-18-36-25/h5-17,33H,3-4,18H2,1-2H3,(H,30,34)(H,31,35)/b23-14+,29-17+

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Potential Energy
Epot(MMFF94)=198.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.555 g/mol  logS: -6.22497  SlogP: 3.8883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054848  Sterimol/B1: 2.09062  Sterimol/B2: 5.73476  Sterimol/B3: 6.42569
  Sterimol/B4: 10.193  Sterimol/L: 18.0589 
 
 Surface and Volume Properties
  Accessible surface: 830.59  Positive charged surface: 541.075  Negative charged surface: 289.514  Volume: 478.5
  Hydrophobic surface: 614.547  Hydrophilic surface: 216.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.