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ENAMINE-ZINC03490208

 MMsINC code: MMs01470853
Type: Neutral
Formula: C21H22N2O4
SMILES:   O(C(=O)CC(NC(=O)c1ccccc1)c1ccccc1)CC(=O)NC1CC1
InChI:   InChI=1/C21H22N2O4/c24-19(22-17-11-12-17)14-27-20(25)13-18(15-7-3-1-4-8-15)23-21(26)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(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)=72.0725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.31395  SlogP: 2.4651  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0625207  Sterimol/B1: 2.40223  Sterimol/B2: 3.31227  Sterimol/B3: 4.2746
  Sterimol/B4: 11.2388  Sterimol/L: 17.3212 
 
 Surface and Volume Properties
  Accessible surface: 687.921  Positive charged surface: 409.484  Negative charged surface: 278.437  Volume: 359.625
  Hydrophobic surface: 533.246  Hydrophilic surface: 154.675
 
 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.