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ENAMINE-ZINC03330699

 MMsINC code: MMs01376491
Type: Neutral
Formula: C20H21N3O5
SMILES:   O(C)c1ccc(cc1)CCN1C(=O)C(NNC(=O)c2cc(O)ccc2)CC1=O
InChI:   InChI=1/C20H21N3O5/c1-28-16-7-5-13(6-8-16)9-10-23-18(25)12-17(20(23)27)21-22-19(26)14-3-2-4-15(24)11-14/h2-8,11,17,21,24H,9-10,12H2,1H3,(H,22,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.404 g/mol  logS: -3.23075  SlogP: 1.00537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423943  Sterimol/B1: 2.10814  Sterimol/B2: 3.77879  Sterimol/B3: 4.14788
  Sterimol/B4: 8.64788  Sterimol/L: 20.3229 
 
 Surface and Volume Properties
  Accessible surface: 676.57  Positive charged surface: 412.329  Negative charged surface: 264.241  Volume: 354.25
  Hydrophobic surface: 484.047  Hydrophilic surface: 192.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.