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CHEMDIV-ZINC04760856

 MMsINC code: MMs00948340
Type: Neutral
Formula: C25H23N3O3
SMILES:   O(C)c1ccccc1Nc1ncc(c2c1cccc2)C(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C25H23N3O3/c1-3-31-18-14-12-17(13-15-18)27-25(29)21-16-26-24(20-9-5-4-8-19(20)21)28-22-10-6-7-11-23(22)30-2/h4-16H,3H2,1-2H3,(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -6.33416  SlogP: 5.638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151243  Sterimol/B1: 2.96721  Sterimol/B2: 3.34985  Sterimol/B3: 5.11765
  Sterimol/B4: 7.00638  Sterimol/L: 22.06 
 
 Surface and Volume Properties
  Accessible surface: 716.765  Positive charged surface: 467.874  Negative charged surface: 238.376  Volume: 398.375
  Hydrophobic surface: 635.832  Hydrophilic surface: 80.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.