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CHEMDIV-ZINC02721502

 MMsINC code: MMs00886302
Type: Neutral
Formula: C24H31N3O4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NCCCc1nc2c(n1CCCC)cccc2
InChI:   InChI=1/C24H31N3O4/c1-5-6-14-27-19-11-8-7-10-18(19)26-22(27)12-9-13-25-24(28)17-15-20(29-2)23(31-4)21(16-17)30-3/h7-8,10-11,15-16H,5-6,9,12-14H2,1-4H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.529 g/mol  logS: -4.90302  SlogP: 4.49117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121492  Sterimol/B1: 2.11725  Sterimol/B2: 2.57395  Sterimol/B3: 7.21554
  Sterimol/B4: 8.111  Sterimol/L: 19.6819 
 
 Surface and Volume Properties
  Accessible surface: 773  Positive charged surface: 585.238  Negative charged surface: 187.762  Volume: 427.25
  Hydrophobic surface: 664.642  Hydrophilic surface: 108.358
 
 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.