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NIH-ZINC04043013

 MMsINC code: MMs02529397
Type: Neutral
Formula: C24H21N3O6
SMILES:   O(C)c1cc(ccc1OC)C1N(C(=O)C(=O)C1C(=O)c1ccc(OC)cc1)c1ncccn1
InChI:   InChI=1/C24H21N3O6/c1-31-16-8-5-14(6-9-16)21(28)19-20(15-7-10-17(32-2)18(13-15)33-3)27(23(30)22(19)29)24-25-11-4-12-26-24/h4-13,19-20H,1-3H3/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.447 g/mol  logS: -5.24054  SlogP: 2.754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172667  Sterimol/B1: 3.1079  Sterimol/B2: 5.8981  Sterimol/B3: 6.27485
  Sterimol/B4: 6.65466  Sterimol/L: 17.8531 
 
 Surface and Volume Properties
  Accessible surface: 717.575  Positive charged surface: 509.289  Negative charged surface: 208.287  Volume: 404.375
  Hydrophobic surface: 580.151  Hydrophilic surface: 137.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  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.