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CHEMSTAR-ZINC04196621

 MMsINC code: MMs01111432
Type: Neutral
Formula: C28H33N3O4
SMILES:   O(CC)c1cc(ccc1OCCOc1ccc(cc1)C(CC)C)\C=N\NC(=O)Nc1ccccc1
InChI:   InChI=1/C28H33N3O4/c1-4-21(3)23-12-14-25(15-13-23)34-17-18-35-26-16-11-22(19-27(26)33-5-2)20-29-31-28(32)30-24-9-7-6-8-10-24/h6-16,19-21H,4-5,17-18H2,1-3H3,(H2,30,31,32)/b29-20+/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=133.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.589 g/mol  logS: -7.7276  SlogP: 6.2122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015789  Sterimol/B1: 3.50393  Sterimol/B2: 3.59909  Sterimol/B3: 4.00145
  Sterimol/B4: 10.6095  Sterimol/L: 25.9311 
 
 Surface and Volume Properties
  Accessible surface: 889.478  Positive charged surface: 596.539  Negative charged surface: 292.939  Volume: 481
  Hydrophobic surface: 711.243  Hydrophilic surface: 178.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.