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NCID-ZINC04886882

 MMsINC code: MMs02412305
Type: Neutral
Formula: C29H28N2O5
SMILES:   O1C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)CC1N1C=C(C)C(=O)NC1=
O
InChI:   InChI=1/C29H28N2O5/c1-20-18-31(28(34)30-27(20)33)26-17-24(32)25(36-26)19-35-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,18,24-26,32H,17,19H2,1H3,(H,30,33,34)/t24-,25-,26-/m0/s1

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Potential Energy
Epot(MMFF94)=126.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.552 g/mol  logS: -5.94179  SlogP: 4.2381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216644  Sterimol/B1: 2.23597  Sterimol/B2: 4.90389  Sterimol/B3: 6.46129
  Sterimol/B4: 8.30009  Sterimol/L: 16.3583 
 
 Surface and Volume Properties
  Accessible surface: 731.991  Positive charged surface: 434.749  Negative charged surface: 297.242  Volume: 458.875
  Hydrophobic surface: 575.044  Hydrophilic surface: 156.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.