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ENAMINE-ZINC03393646

 MMsINC code: MMs01415351
Type: Neutral
Formula: C25H29N3O3
SMILES:   O(CC(=O)N1CCc2c1cccc2)C(=O)/C(=C/c1cc(n(CCC(C)C)c1C)C)/C#N
InChI:   InChI=1/C25H29N3O3/c1-17(2)9-11-27-18(3)13-21(19(27)4)14-22(15-26)25(30)31-16-24(29)28-12-10-20-7-5-6-8-23(20)28/h5-8,13-14,17H,9-12,16H2,1-4H3/b22-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -5.25713  SlogP: 4.45689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235936  Sterimol/B1: 2.07142  Sterimol/B2: 2.23361  Sterimol/B3: 5.18156
  Sterimol/B4: 7.4434  Sterimol/L: 22.6699 
 
 Surface and Volume Properties
  Accessible surface: 748.802  Positive charged surface: 465.454  Negative charged surface: 283.348  Volume: 422.5
  Hydrophobic surface: 567.461  Hydrophilic surface: 181.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.