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SIAL-ZINC04523062

 MMsINC code: MMs03916734
Type: Neutral
Formula: C28H31N2O3-
SMILES:   O1c2c(ccc(N(CC)CC)c2)C(=C2C=CC(N(CC)CC)=C[C-]12)c1ccccc1C(O)
=O
InChI:   InChI=1/C28H31N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3,(H,31,32)/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.567 g/mol  logS: -6.16167  SlogP: 5.57008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127141  Sterimol/B1: 2.41936  Sterimol/B2: 4.54285  Sterimol/B3: 7.27888
  Sterimol/B4: 8.93536  Sterimol/L: 17.2464 
 
 Surface and Volume Properties
  Accessible surface: 741.188  Positive charged surface: 496.233  Negative charged surface: 244.955  Volume: 450
  Hydrophobic surface: 529.861  Hydrophilic surface: 211.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 1  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: 1
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Ions/Tautomers related molecules


MMs03916735
SIAL-ZINC04523062