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CHEMDIV-ZINC03666978

 MMsINC code: MMs00916261
Type: Neutral
Formula: C32H26N2O5
SMILES:   O(C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OCC(=O)c1ccc(cc1)-c1ccccc1)=
O)c1ccccc1
InChI:   InChI=1/C32H26N2O5/c35-30(24-17-15-23(16-18-24)22-9-3-1-4-10-22)21-38-31(36)29(34-32(37)39-26-11-5-2-6-12-26)19-25-20-33-28-14-8-7-13-27(25)28/h1-18,20,29,33H,19,21H2,(H,34,37)/t29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.569 g/mol  logS: -8.62533  SlogP: 5.96067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336063  Sterimol/B1: 4.02147  Sterimol/B2: 4.30086  Sterimol/B3: 4.91669
  Sterimol/B4: 5.78963  Sterimol/L: 24.7274 
 
 Surface and Volume Properties
  Accessible surface: 813.365  Positive charged surface: 445.768  Negative charged surface: 353.794  Volume: 492.125
  Hydrophobic surface: 668.331  Hydrophilic surface: 145.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.