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IBS-ZINC03882120

 MMsINC code: MMs01871673
Type: Neutral
Formula: C29H25N3O4
SMILES:   O=C1N(c2ccc(cc2)C(O)=O)C(=O)N2C1Cc1c([nH]c3c1cccc3)C2c1ccc(c
c1)C(C)C
InChI:   InChI=1/C29H25N3O4/c1-16(2)17-7-9-18(10-8-17)26-25-22(21-5-3-4-6-23(21)30-25)15-24-27(33)31(29(36)32(24)26)20-13-11-19(12-14-20)28(34)35/h3-14,16,24,26,30H,15H2,1-2H3,(H,34,35)/t24-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.536 g/mol  logS: -7.38861  SlogP: 5.56787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903945  Sterimol/B1: 2.52167  Sterimol/B2: 3.42257  Sterimol/B3: 4.62951
  Sterimol/B4: 11.4483  Sterimol/L: 19.1581 
 
 Surface and Volume Properties
  Accessible surface: 743.775  Positive charged surface: 441.956  Negative charged surface: 296.65  Volume: 446.25
  Hydrophobic surface: 542.577  Hydrophilic surface: 201.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01871674
IBS-ZINC03882120