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ENAMINE-ZINC06862059

 MMsINC code: MMs01707329
Type: Neutral
Formula: C20H25N3O4
SMILES:   O1C(CN(CC1C)C(=O)CN1C(=O)C2(NC1=O)CCc1c(C2)cccc1)C
InChI:   InChI=1/C20H25N3O4/c1-13-10-22(11-14(2)27-13)17(24)12-23-18(25)20(21-19(23)26)8-7-15-5-3-4-6-16(15)9-20/h3-6,13-14H,7-12H2,1-2H3,(H,21,26)/t13-,14-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -3.26198  SlogP: 1.10164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592433  Sterimol/B1: 2.46933  Sterimol/B2: 3.95195  Sterimol/B3: 4.5067
  Sterimol/B4: 6.59176  Sterimol/L: 17.9041 
 
 Surface and Volume Properties
  Accessible surface: 616.329  Positive charged surface: 409.853  Negative charged surface: 206.476  Volume: 348.375
  Hydrophobic surface: 456.315  Hydrophilic surface: 160.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.