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ENAMINE-ZINC06551544

 MMsINC code: MMs01671709
Type: Tautomer
Formula: C22H28N4O3
SMILES:   O(C)c1ccc(cc1)C(=O)NC(C(C)C)C(=O)N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C22H28N4O3/c1-16(2)20(24-21(27)17-7-9-18(29-3)10-8-17)22(28)26-14-12-25(13-15-26)19-6-4-5-11-23-19/h4-11,16,20H,12-15H2,1-3H3,(H,24,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -3.30243  SlogP: 2.1934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594229  Sterimol/B1: 2.51535  Sterimol/B2: 3.93446  Sterimol/B3: 4.76229
  Sterimol/B4: 6.33311  Sterimol/L: 21.9662 
 
 Surface and Volume Properties
  Accessible surface: 672.028  Positive charged surface: 473.585  Negative charged surface: 198.443  Volume: 391.25
  Hydrophobic surface: 559.249  Hydrophilic surface: 112.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01671708
ENAMINE-ZINC06551544