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IBS-ZINC02712294

 MMsINC code: MMs01870036
Type: Neutral
Formula: C24H22N2O5
SMILES:   o1cccc1C1N(Cc2cccnc2)C(=O)C(=O)C1C(=O)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C24H22N2O5/c1-15(2)31-18-9-7-17(8-10-18)22(27)20-21(19-6-4-12-30-19)26(24(29)23(20)28)14-16-5-3-11-25-13-16/h3-13,15,20-21H,14H2,1-2H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.449 g/mol  logS: -4.72707  SlogP: 3.9754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587093  Sterimol/B1: 3.16032  Sterimol/B2: 4.43901  Sterimol/B3: 4.63021
  Sterimol/B4: 6.30622  Sterimol/L: 19.5964 
 
 Surface and Volume Properties
  Accessible surface: 663.898  Positive charged surface: 402.541  Negative charged surface: 261.357  Volume: 390.375
  Hydrophobic surface: 490.948  Hydrophilic surface: 172.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.