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ENAMINE-ZINC05827547

 MMsINC code: MMs01641678
Type: Neutral
Formula: C25H25N3O2
SMILES:   O=C/1N(C(=O)c2c(cccc2)\C\1=C/NC1(CCCCC1)C#N)c1cc(C)c(cc1)C
InChI:   InChI=1/C25H25N3O2/c1-17-10-11-19(14-18(17)2)28-23(29)21-9-5-4-8-20(21)22(24(28)30)15-27-25(16-26)12-6-3-7-13-25/h4-5,8-11,14-15,27H,3,6-7,12-13H2,1-2H3/b22-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -6.60404  SlogP: 4.64742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785765  Sterimol/B1: 2.43701  Sterimol/B2: 3.51467  Sterimol/B3: 4.5278
  Sterimol/B4: 11.0828  Sterimol/L: 16.3429 
 
 Surface and Volume Properties
  Accessible surface: 676.008  Positive charged surface: 398.002  Negative charged surface: 278.006  Volume: 394.125
  Hydrophobic surface: 575.239  Hydrophilic surface: 100.769
 
 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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Ions/Tautomers related molecules


MMs01641679
ENAMINE-ZINC05827547