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COMGENEX-ZINC04875218

 MMsINC code: MMs01165021
Type: Neutral
Formula: C19H25N3O4
SMILES:   O=C1NC(C(C(OCC)=O)=C(N1C)C)c1cc(NC(=O)C(C)C)ccc1
InChI:   InChI=1/C19H25N3O4/c1-6-26-18(24)15-12(4)22(5)19(25)21-16(15)13-8-7-9-14(10-13)20-17(23)11(2)3/h7-11,16H,6H2,1-5H3,(H,20,23)(H,21,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.426 g/mol  logS: -3.35177  SlogP: 2.9098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077902  Sterimol/B1: 2.37387  Sterimol/B2: 3.07118  Sterimol/B3: 4.0594
  Sterimol/B4: 7.93716  Sterimol/L: 16.7844 
 
 Surface and Volume Properties
  Accessible surface: 593.259  Positive charged surface: 414.965  Negative charged surface: 178.295  Volume: 348.125
  Hydrophobic surface: 430.999  Hydrophilic surface: 162.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.