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ENAMINE-ZINC03475260

 MMsINC code: MMs01463291
Type: Neutral
Formula: C23H25N3O4
SMILES:   O1C(CN(CC1C)C(=O)COC(=O)c1cc2nc(n(c2cc1)-c1ccccc1)C)C
InChI:   InChI=1/C23H25N3O4/c1-15-12-25(13-16(2)30-15)22(27)14-29-23(28)18-9-10-21-20(11-18)24-17(3)26(21)19-7-5-4-6-8-19/h4-11,15-16H,12-14H2,1-3H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -4.90895  SlogP: 3.12652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302427  Sterimol/B1: 2.47351  Sterimol/B2: 3.54183  Sterimol/B3: 3.73668
  Sterimol/B4: 7.37845  Sterimol/L: 19.7803 
 
 Surface and Volume Properties
  Accessible surface: 709.408  Positive charged surface: 448.513  Negative charged surface: 260.895  Volume: 394.625
  Hydrophobic surface: 560.403  Hydrophilic surface: 149.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.