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ENAMINE-ZINC06551582

 MMsINC code: MMs01671726
Type: Neutral
Formula: C23H31N3O4
SMILES:   o1cccc1C(N1CCCC1)CNC(=O)C(NC(=O)c1ccc(OC)cc1)C(C)C
InChI:   InChI=1/C23H31N3O4/c1-16(2)21(25-22(27)17-8-10-18(29-3)11-9-17)23(28)24-15-19(20-7-6-14-30-20)26-12-4-5-13-26/h6-11,14,16,19,21H,4-5,12-13,15H2,1-3H3,(H,24,28)(H,25,27)/t19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -4.45445  SlogP: 3.0914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887832  Sterimol/B1: 2.78602  Sterimol/B2: 3.73338  Sterimol/B3: 7.17373
  Sterimol/B4: 7.78729  Sterimol/L: 20.4171 
 
 Surface and Volume Properties
  Accessible surface: 731.777  Positive charged surface: 494.764  Negative charged surface: 237.013  Volume: 410.625
  Hydrophobic surface: 625.334  Hydrophilic surface: 106.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01671727
ENAMINE-ZINC06551582