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ENAMINE-ZINC03393607

 MMsINC code: MMs01415334
Type: Neutral
Formula: C25H27N3O3
SMILES:   O(CC(=O)c1c2c([nH]c1)cccc2)C(=O)/C(=C/c1cc(n(CCC(C)C)c1C)C)/
C#N
InChI:   InChI=1/C25H27N3O3/c1-16(2)9-10-28-17(3)11-19(18(28)4)12-20(13-26)25(30)31-15-24(29)22-14-27-23-8-6-5-7-21(22)23/h5-8,11-12,14,16,27H,9-10,15H2,1-4H3/b20-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -5.57197  SlogP: 5.23182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229678  Sterimol/B1: 2.09622  Sterimol/B2: 2.12836  Sterimol/B3: 5.57937
  Sterimol/B4: 6.96973  Sterimol/L: 23.6459 
 
 Surface and Volume Properties
  Accessible surface: 754.108  Positive charged surface: 433.23  Negative charged surface: 315.414  Volume: 420.75
  Hydrophobic surface: 529.637  Hydrophilic surface: 224.471
 
 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.