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ENAMINE-ZINC03322653

 MMsINC code: MMs01371071
Type: Neutral
Formula: C19H25N3O4
SMILES:   O(C)c1ccccc1CNC(=O)CN1C(=O)C2(NC1=O)CCCCC2C
InChI:   InChI=1/C19H25N3O4/c1-13-7-5-6-10-19(13)17(24)22(18(25)21-19)12-16(23)20-11-14-8-3-4-9-15(14)26-2/h3-4,8-9,13H,5-7,10-12H2,1-2H3,(H,20,23)(H,21,25)/t13-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.426 g/mol  logS: -3.69825  SlogP: 2.0785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717776  Sterimol/B1: 2.11526  Sterimol/B2: 4.80343  Sterimol/B3: 4.83061
  Sterimol/B4: 6.72168  Sterimol/L: 18.3851 
 
 Surface and Volume Properties
  Accessible surface: 621.185  Positive charged surface: 431.735  Negative charged surface: 189.45  Volume: 343.25
  Hydrophobic surface: 478.867  Hydrophilic surface: 142.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.