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PUBCHEM-ZINC04682419

 MMsINC code: MMs03155772
Type: Neutral
Formula: C25H27N3O3
SMILES:   o1cccc1CN(C(=O)c1cccnc1)C1(CCCCC1)C(=O)Nc1ccccc1C
InChI:   InChI=1/C25H27N3O3/c1-19-9-3-4-12-22(19)27-24(30)25(13-5-2-6-14-25)28(18-21-11-8-16-31-21)23(29)20-10-7-15-26-17-20/h3-4,7-12,15-17H,2,5-6,13-14,18H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=354.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -5.31439  SlogP: 5.23342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.310234  Sterimol/B1: 2.90844  Sterimol/B2: 5.19978  Sterimol/B3: 6.41557
  Sterimol/B4: 6.64378  Sterimol/L: 14.2668 
 
 Surface and Volume Properties
  Accessible surface: 592.613  Positive charged surface: 375.178  Negative charged surface: 217.434  Volume: 398.375
  Hydrophobic surface: 544.779  Hydrophilic surface: 47.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.