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CHEMDIV-ZINC06794287

 MMsINC code: MMs01024730
Type: Neutral
Formula: C24H28N2O3
SMILES:   O(C)c1cc2n(Cc3ccccc3C)c(C(O)=O)c(c2cc1)CNC1CCCC1
InChI:   InChI=1/C24H28N2O3/c1-16-7-3-4-8-17(16)15-26-22-13-19(29-2)11-12-20(22)21(23(26)24(27)28)14-25-18-9-5-6-10-18/h3-4,7-8,11-13,18,25H,5-6,9-10,14-15H2,1-2H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -4.67973  SlogP: 5.26982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133025  Sterimol/B1: 4.35292  Sterimol/B2: 4.38057  Sterimol/B3: 5.97312
  Sterimol/B4: 7.4765  Sterimol/L: 15.6386 
 
 Surface and Volume Properties
  Accessible surface: 661.806  Positive charged surface: 456.014  Negative charged surface: 200.647  Volume: 391.875
  Hydrophobic surface: 559.118  Hydrophilic surface: 102.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.