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ENAMINE-ZINC03490123

 MMsINC code: MMs01470809
Type: Neutral
Formula: C21H24N2O4
SMILES:   O(C(=O)CC(NC(=O)c1ccccc1)c1ccccc1)CC(=O)NCCC
InChI:   InChI=1/C21H24N2O4/c1-2-13-22-19(24)15-27-20(25)14-18(16-9-5-3-6-10-16)23-21(26)17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3,(H,22,24)(H,23,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -4.29055  SlogP: 2.7127  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0521285  Sterimol/B1: 3.63891  Sterimol/B2: 3.95456  Sterimol/B3: 6.38538
  Sterimol/B4: 7.23158  Sterimol/L: 18.6492 
 
 Surface and Volume Properties
  Accessible surface: 694.433  Positive charged surface: 429.285  Negative charged surface: 265.148  Volume: 364.875
  Hydrophobic surface: 564.903  Hydrophilic surface: 129.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.