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CHEMDIV-ZINC02721561

 MMsINC code: MMs00886353
Type: Neutral
Formula: C24H29N3O4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NCCCc1nc2c(n1CC(C)=C)cccc2
InChI:   InChI=1/C24H29N3O4/c1-16(2)15-27-19-10-7-6-9-18(19)26-22(27)11-8-12-25-24(28)17-13-20(29-3)23(31-5)21(14-17)30-4/h6-7,9-10,13-14H,1,8,11-12,15H2,2-5H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -4.372  SlogP: 4.26717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793871  Sterimol/B1: 2.35644  Sterimol/B2: 3.70957  Sterimol/B3: 6.5319
  Sterimol/B4: 7.25202  Sterimol/L: 19.7285 
 
 Surface and Volume Properties
  Accessible surface: 744.591  Positive charged surface: 547.582  Negative charged surface: 197.009  Volume: 423.625
  Hydrophobic surface: 625.797  Hydrophilic surface: 118.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.