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CHEMBRIDGE-ZINC02858983

 MMsINC code: MMs00728003
Type: Neutral
Formula: C23H27N3O3
SMILES:   O(CCCCC)c1ccc(NC(=O)C(=O)NCCc2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C23H27N3O3/c1-2-3-6-15-29-19-11-9-18(10-12-19)26-23(28)22(27)24-14-13-17-16-25-21-8-5-4-7-20(17)21/h4-5,7-12,16,25H,2-3,6,13-15H2,1H3,(H,24,27)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -5.48861  SlogP: 4.03427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167292  Sterimol/B1: 3.07063  Sterimol/B2: 3.73103  Sterimol/B3: 3.95728
  Sterimol/B4: 5.2508  Sterimol/L: 26.379 
 
 Surface and Volume Properties
  Accessible surface: 750.774  Positive charged surface: 494.317  Negative charged surface: 252.435  Volume: 394.25
  Hydrophobic surface: 576.233  Hydrophilic surface: 174.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.