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PUBCHEM-ZINC04157678

 MMsINC code: MMs03094743
Type: Neutral
Formula: C28H29N3O4
SMILES:   O(C(=O)c1c(OC)cccc1OC)c1ccccc1-c1nc2n(C=CC=C2)c1NC1CCCCC1
InChI:   InChI=1/C28H29N3O4/c1-33-22-15-10-16-23(34-2)25(22)28(32)35-21-14-7-6-13-20(21)26-27(29-19-11-4-3-5-12-19)31-18-9-8-17-24(31)30-26/h6-10,13-19,29H,3-5,11-12H2,1-2H3

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Potential Energy
Epot(MMFF94)=271.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.557 g/mol  logS: -6.80458  SlogP: 6.0286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822731  Sterimol/B1: 2.23006  Sterimol/B2: 3.45209  Sterimol/B3: 7.09248
  Sterimol/B4: 9.58544  Sterimol/L: 18.3351 
 
 Surface and Volume Properties
  Accessible surface: 752.092  Positive charged surface: 515.296  Negative charged surface: 236.796  Volume: 449.375
  Hydrophobic surface: 715.886  Hydrophilic surface: 36.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.