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ENAMINE-ZINC03329481

 MMsINC code: MMs01375688
Type: Neutral
Formula: C20H25N3O4
SMILES:   O1CCC2(NC(=O)N(CC(=O)N3C(CCCC3C)C)C2=O)c2c1cccc2
InChI:   InChI=1/C20H25N3O4/c1-13-6-5-7-14(2)23(13)17(24)12-22-18(25)20(21-19(22)26)10-11-27-16-9-4-3-8-15(16)20/h3-4,8-9,13-14H,5-7,10-12H2,1-2H3,(H,21,26)/t13-,14-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -3.67853  SlogP: 2.3172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103444  Sterimol/B1: 2.07394  Sterimol/B2: 3.21427  Sterimol/B3: 6.48254
  Sterimol/B4: 6.69399  Sterimol/L: 15.5622 
 
 Surface and Volume Properties
  Accessible surface: 594.964  Positive charged surface: 403.691  Negative charged surface: 191.272  Volume: 347.625
  Hydrophobic surface: 455.383  Hydrophilic surface: 139.581
 
 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.