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CHEMDIV-ZINC04734280

 MMsINC code: MMs00946200
Type: Neutral
Formula: C25H23N3O3
SMILES:   O(CC)c1ccccc1NC(=O)c1c2c(cccc2)c(nc1)Nc1ccc(OC)cc1
InChI:   InChI=1/C25H23N3O3/c1-3-31-23-11-7-6-10-22(23)28-25(29)21-16-26-24(20-9-5-4-8-19(20)21)27-17-12-14-18(30-2)15-13-17/h4-16H,3H2,1-2H3,(H,26,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.654 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: 0.0281372  Sterimol/B1: 2.3764  Sterimol/B2: 2.40036  Sterimol/B3: 4.30945
  Sterimol/B4: 11.9403  Sterimol/L: 17.9385 
 
 Surface and Volume Properties
  Accessible surface: 717.753  Positive charged surface: 468.615  Negative charged surface: 238.352  Volume: 399.625
  Hydrophobic surface: 636.325  Hydrophilic surface: 81.428
 
 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.