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ENAMINE-ZINC03311920

 MMsINC code: MMs01364496
Type: Neutral
Formula: C21H21N3O5
SMILES:   O=C1N(CC(C1)C(OCC(=O)Nc1ccc(cc1)C(=O)N)=O)Cc1ccccc1
InChI:   InChI=1/C21H21N3O5/c22-20(27)15-6-8-17(9-7-15)23-18(25)13-29-21(28)16-10-19(26)24(12-16)11-14-4-2-1-3-5-14/h1-9,16H,10-13H2,(H2,22,27)(H,23,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -3.86898  SlogP: 1.5823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400621  Sterimol/B1: 2.4409  Sterimol/B2: 3.26023  Sterimol/B3: 5.5336
  Sterimol/B4: 6.01227  Sterimol/L: 21.3106 
 
 Surface and Volume Properties
  Accessible surface: 681.412  Positive charged surface: 419.307  Negative charged surface: 262.105  Volume: 365.125
  Hydrophobic surface: 454.031  Hydrophilic surface: 227.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.