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IBS-ZINC02406038

 MMsINC code: MMs01853585
Type: Tautomer
Formula: C28H29N3O4
SMILES:   O(Cc1ccccc1)c1ccc(cc1)/C(/O)=C\1/C(N(CCCN(C)C)C(=O)C/1=O)c1c
ccnc1
InChI:   InChI=1/C28H29N3O4/c1-30(2)16-7-17-31-25(22-10-6-15-29-18-22)24(27(33)28(31)34)26(32)21-11-13-23(14-12-21)35-19-20-8-4-3-5-9-20/h3-6,8-15,18,25,32H,7,16-17,19H2,1-2H3/b26-24-/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.557 g/mol  logS: -4.5224  SlogP: 4.3959  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0631069  Sterimol/B1: 2.50122  Sterimol/B2: 3.50788  Sterimol/B3: 4.7578
  Sterimol/B4: 9.85599  Sterimol/L: 20.0988 
 
 Surface and Volume Properties
  Accessible surface: 748.598  Positive charged surface: 511.308  Negative charged surface: 237.291  Volume: 461.875
  Hydrophobic surface: 606.804  Hydrophilic surface: 141.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01853584
IBS-ZINC02406038