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PUBCHEM-ZINC05274557

 MMsINC code: MMs03229556
Type: Neutral
Formula: C25H23N3O3
SMILES:   O(C)c1cc2c([nH]cc2CCNC2CC(=O)N(C2=O)c2c3c(ccc2)cccc3)cc1
InChI:   InChI=1/C25H23N3O3/c1-31-18-9-10-21-20(13-18)17(15-27-21)11-12-26-22-14-24(29)28(25(22)30)23-8-4-6-16-5-2-3-7-19(16)23/h2-10,13,15,22,26-27H,11-12,14H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -5.71352  SlogP: 3.79387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921558  Sterimol/B1: 2.38898  Sterimol/B2: 4.36403  Sterimol/B3: 5.22925
  Sterimol/B4: 9.7604  Sterimol/L: 16.9593 
 
 Surface and Volume Properties
  Accessible surface: 706.664  Positive charged surface: 431.349  Negative charged surface: 261.37  Volume: 397.375
  Hydrophobic surface: 574.026  Hydrophilic surface: 132.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.