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PUBCHEM-ZINC02916268

 MMsINC code: MMs02958905
Type: Neutral
Formula: C30H30N2O4
SMILES:   O(C)c1cc(ccc1OC)C1N(c2c(NC=3C1C(=O)CC(C=3)(C)C)cccc2)C(=O)c1
ccccc1
InChI:   InChI=1/C30H30N2O4/c1-30(2)17-22-27(24(33)18-30)28(20-14-15-25(35-3)26(16-20)36-4)32(23-13-9-8-12-21(23)31-22)29(34)19-10-6-5-7-11-19/h5-17,27-28,31H,18H2,1-4H3/t27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=269.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.58 g/mol  logS: -6.66516  SlogP: 6.112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254353  Sterimol/B1: 4.51484  Sterimol/B2: 4.85793  Sterimol/B3: 7.0957
  Sterimol/B4: 7.58831  Sterimol/L: 14.6549 
 
 Surface and Volume Properties
  Accessible surface: 730.258  Positive charged surface: 514.605  Negative charged surface: 215.653  Volume: 464.875
  Hydrophobic surface: 626.091  Hydrophilic surface: 104.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.