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NCID-ZINC05580832

 MMsINC code: MMs02477861
Type: Neutral
Formula: C32H28N2O4
SMILES:   O1C2(c3cc(N(C(=O)C)c4ccccc4)ccc3Oc3c2ccc(N(CC)CC)c3)c2c(cccc
2)C1=O
InChI:   InChI=1/C32H28N2O4/c1-4-33(5-2)23-15-17-27-30(20-23)37-29-18-16-24(34(21(3)35)22-11-7-6-8-12-22)19-28(29)32(27)26-14-10-9-13-25(26)31(36)38-32/h6-20H,4-5H2,1-3H3/t32-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.586 g/mol  logS: -8.48291  SlogP: 7.0969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09804  Sterimol/B1: 3.84101  Sterimol/B2: 5.38005  Sterimol/B3: 5.81051
  Sterimol/B4: 6.59112  Sterimol/L: 18.8734 
 
 Surface and Volume Properties
  Accessible surface: 792.055  Positive charged surface: 457.08  Negative charged surface: 334.975  Volume: 488.75
  Hydrophobic surface: 649.04  Hydrophilic surface: 143.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.