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CHEMDIV-ZINC04910111

MMsINC code: MMs00964201

Type: Neutral
Formula: C24H29N3O4
SMILES:   O(C)c1cc(OC)ccc1Nc1nc2c(cccc2)c(c1)C(=O)NCCCOC(C)C
InChI:   InChI=1/C24H29N3O4/c1-16(2)31-13-7-12-25-24(28)19-15-23(26-20-9-6-5-8-18(19)20)27-21-11-10-17(29-3)14-22(21)30-4/h5-6,8-11,14-16H,7,12-13H2,1-4H3,(H,25,28)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=114.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -5.15072  SlogP: 4.5405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278351  Sterimol/B1: 3.03891  Sterimol/B2: 4.31601  Sterimol/B3: 4.3335
  Sterimol/B4: 9.92158  Sterimol/L: 22.4857 
 
 Surface and Volume Properties
  Accessible surface: 777.902  Positive charged surface: 566.843  Negative charged surface: 205.359  Volume: 419.5
  Hydrophobic surface: 644.74  Hydrophilic surface: 133.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.