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ENAMINE-ZINC03331849

 MMsINC code: MMs01377236
Type: Neutral
Formula: C21H19N3O5
SMILES:   o1cccc1-c1nc2c(cccc2)c(c1)C(=O)N1CCNC(=O)C1CC(OC)=O
InChI:   InChI=1/C21H19N3O5/c1-28-19(25)12-17-20(26)22-8-9-24(17)21(27)14-11-16(18-7-4-10-29-18)23-15-6-3-2-5-13(14)15/h2-7,10-11,17H,8-9,12H2,1H3,(H,22,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.399 g/mol  logS: -4.58769  SlogP: 1.9985  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.304114  Sterimol/B1: 2.19806  Sterimol/B2: 4.1644  Sterimol/B3: 8.29725
  Sterimol/B4: 9.00284  Sterimol/L: 13.2219 
 
 Surface and Volume Properties
  Accessible surface: 634.821  Positive charged surface: 402.065  Negative charged surface: 228.757  Volume: 354.125
  Hydrophobic surface: 500.192  Hydrophilic surface: 134.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.