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CHEMBRIDGE-ZINC01156649

 MMsINC code: MMs00674459
Type: Neutral
Formula: C30H31N3O4
SMILES:   O(CC(O)Cn1c2c(nc1C)cccc2)c1cc2c(n(Cc3ccccc3)c(C)c2C(OCC)=O)c
c1
InChI:   InChI=1/C30H31N3O4/c1-4-36-30(35)29-20(2)32(17-22-10-6-5-7-11-22)27-15-14-24(16-25(27)29)37-19-23(34)18-33-21(3)31-26-12-8-9-13-28(26)33/h5-16,23,34H,4,17-19H2,1-3H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.595 g/mol  logS: -6.3072  SlogP: 5.80554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101871  Sterimol/B1: 2.56574  Sterimol/B2: 3.54235  Sterimol/B3: 6.90582
  Sterimol/B4: 11.4295  Sterimol/L: 20.5024 
 
 Surface and Volume Properties
  Accessible surface: 844.445  Positive charged surface: 504.755  Negative charged surface: 333.99  Volume: 492.125
  Hydrophobic surface: 714.218  Hydrophilic surface: 130.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.