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ENAMINE-ZINC03395589

 MMsINC code: MMs01416726
Type: Neutral
Formula: C20H23N3O6
SMILES:   O=C1N(CC(OCC(=O)Nc2ccc(NC(=O)C)cc2)=O)C(=O)C2C1CCCC2
InChI:   InChI=1/C20H23N3O6/c1-12(24)21-13-6-8-14(9-7-13)22-17(25)11-29-18(26)10-23-19(27)15-4-2-3-5-16(15)20(23)28/h6-9,15-16H,2-5,10-11H2,1H3,(H,21,24)(H,22,25)/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.419 g/mol  logS: -3.9031  SlogP: 1.3019  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.028778  Sterimol/B1: 2.46577  Sterimol/B2: 3.49135  Sterimol/B3: 4.48645
  Sterimol/B4: 5.04041  Sterimol/L: 22.8711 
 
 Surface and Volume Properties
  Accessible surface: 684.568  Positive charged surface: 448.454  Negative charged surface: 236.115  Volume: 362.375
  Hydrophobic surface: 480.409  Hydrophilic surface: 204.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.