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ENAMINE-ZINC06581151

 MMsINC code: MMs01676858
Type: Neutral
Formula: C20H21N3O4
SMILES:   O(C)c1ccc(cc1)C1(NC(=O)N(CC(=O)NCc2ccccc2)C1=O)C
InChI:   InChI=1/C20H21N3O4/c1-20(15-8-10-16(27-2)11-9-15)18(25)23(19(26)22-20)13-17(24)21-12-14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3,(H,21,24)(H,22,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -4.12045  SlogP: 2.3565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464455  Sterimol/B1: 2.24151  Sterimol/B2: 2.42814  Sterimol/B3: 5.54997
  Sterimol/B4: 6.59924  Sterimol/L: 20.2424 
 
 Surface and Volume Properties
  Accessible surface: 642.74  Positive charged surface: 402.494  Negative charged surface: 240.245  Volume: 346.25
  Hydrophobic surface: 485.121  Hydrophilic surface: 157.619
 
 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.