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ENAMINE-ZINC05414246

 MMsINC code: MMs01610333
Type: Tautomer
Formula: C25H31N3O3
SMILES:   O1CCN(CC1)CCCNC(=O)/C(/NC(=O)c1ccc(cc1)C)=C/c1ccc(cc1)C
InChI:   InChI=1/C25H31N3O3/c1-19-4-8-21(9-5-19)18-23(27-24(29)22-10-6-20(2)7-11-22)25(30)26-12-3-13-28-14-16-31-17-15-28/h4-11,18H,3,12-17H2,1-2H3,(H,26,30)(H,27,29)/b23-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -5.38183  SlogP: 2.91284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254933  Sterimol/B1: 2.48206  Sterimol/B2: 2.74779  Sterimol/B3: 3.84485
  Sterimol/B4: 10.9849  Sterimol/L: 21.094 
 
 Surface and Volume Properties
  Accessible surface: 758.647  Positive charged surface: 521.675  Negative charged surface: 236.971  Volume: 428.75
  Hydrophobic surface: 679.775  Hydrophilic surface: 78.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01610332
ENAMINE-ZINC05414246