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ENAMINE-ZINC06602666

 MMsINC code: MMs01683870
Type: Neutral
Formula: C22H21N3O5
SMILES:   o1nc(cc1C)C(OCC(=O)Nc1ccccc1C(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C22H21N3O5/c1-14-12-19(25-30-14)22(28)29-13-20(26)24-18-11-7-6-10-17(18)21(27)23-15(2)16-8-4-3-5-9-16/h3-12,15H,13H2,1-2H3,(H,23,27)(H,24,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.426 g/mol  logS: -5.11694  SlogP: 3.36502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368239  Sterimol/B1: 2.94591  Sterimol/B2: 3.88413  Sterimol/B3: 4.9482
  Sterimol/B4: 8.0137  Sterimol/L: 22.2245 
 
 Surface and Volume Properties
  Accessible surface: 710  Positive charged surface: 390.68  Negative charged surface: 319.32  Volume: 380.5
  Hydrophobic surface: 551.984  Hydrophilic surface: 158.016
 
 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.