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ENAMINE-ZINC03244564

 MMsINC code: MMs01326825
Type: Neutral
Formula: C25H23N3O4
SMILES:   o1cccc1-c1nc2c(cccc2)c(c1)C(=O)Nc1cc(ccc1NCC)C(OCC)=O
InChI:   InChI=1/C25H23N3O4/c1-3-26-20-12-11-16(25(30)31-4-2)14-21(20)28-24(29)18-15-22(23-10-7-13-32-23)27-19-9-6-5-8-17(18)19/h5-15,26H,3-4H2,1-2H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.476 g/mol  logS: -6.73865  SlogP: 5.3556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451376  Sterimol/B1: 2.33233  Sterimol/B2: 2.48286  Sterimol/B3: 4.8925
  Sterimol/B4: 12.6185  Sterimol/L: 19.8594 
 
 Surface and Volume Properties
  Accessible surface: 754.399  Positive charged surface: 457.236  Negative charged surface: 291.693  Volume: 413.125
  Hydrophobic surface: 607.28  Hydrophilic surface: 147.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.