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ENAMINE-ZINC06543695

 MMsINC code: MMs01669981
Type: Neutral
Formula: C21H21N5O4
SMILES:   O(C(=O)c1ccc(-n2nnnc2)cc1)CC(=O)c1ccc(NC(=O)CC(C)C)cc1
InChI:   InChI=1/C21H21N5O4/c1-14(2)11-20(28)23-17-7-3-15(4-8-17)19(27)12-30-21(29)16-5-9-18(10-6-16)26-13-22-24-25-26/h3-10,13-14H,11-12H2,1-2H3,(H,23,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.43 g/mol  logS: -4.97597  SlogP: 2.6866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128071  Sterimol/B1: 2.701  Sterimol/B2: 3.18375  Sterimol/B3: 3.82716
  Sterimol/B4: 6.00822  Sterimol/L: 24.3984 
 
 Surface and Volume Properties
  Accessible surface: 702.281  Positive charged surface: 389.945  Negative charged surface: 279.092  Volume: 378
  Hydrophobic surface: 503.477  Hydrophilic surface: 198.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.