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ENAMINE-ZINC05827546

 MMsINC code: MMs01641677
Type: Tautomer
Formula: C24H23N3O2
SMILES:   O=C/1N(C(=O)c2c(cccc2)\C\1=C\NC1(CCCCC1)C#N)c1ccc(cc1)C
InChI:   InChI=1/C24H23N3O2/c1-17-9-11-18(12-10-17)27-22(28)20-8-4-3-7-19(20)21(23(27)29)15-26-24(16-25)13-5-2-6-14-24/h3-4,7-12,15,26H,2,5-6,13-14H2,1H3/b21-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -6.13012  SlogP: 4.339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049238  Sterimol/B1: 3.01816  Sterimol/B2: 3.55517  Sterimol/B3: 4.89294
  Sterimol/B4: 9.42415  Sterimol/L: 17.9236 
 
 Surface and Volume Properties
  Accessible surface: 645.529  Positive charged surface: 373.455  Negative charged surface: 272.074  Volume: 378.375
  Hydrophobic surface: 534.715  Hydrophilic surface: 110.814
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01641676
ENAMINE-ZINC05827546