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CHEMDIV-ZINC04800013

 MMsINC code: MMs00957800
Type: Neutral
Formula: C31H34N2O4
SMILES:   O(C)c1ccc(cc1)C1N(C(=O)CC1C(=O)N1CCC(CC1)Cc1ccccc1)c1ccc(OC)
cc1
InChI:   InChI=1/C31H34N2O4/c1-36-26-12-8-24(9-13-26)30-28(21-29(34)33(30)25-10-14-27(37-2)15-11-25)31(35)32-18-16-23(17-19-32)20-22-6-4-3-5-7-22/h3-15,23,28,30H,16-21H2,1-2H3/t28-,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.623 g/mol  logS: -5.97499  SlogP: 5.37477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096425  Sterimol/B1: 2.37534  Sterimol/B2: 3.7419  Sterimol/B3: 5.65783
  Sterimol/B4: 10.4255  Sterimol/L: 19.453 
 
 Surface and Volume Properties
  Accessible surface: 773.096  Positive charged surface: 544.162  Negative charged surface: 228.934  Volume: 488.875
  Hydrophobic surface: 703.339  Hydrophilic surface: 69.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.