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ENAMINE-ZINC03569048

 MMsINC code: MMs01512982
Type: Neutral
Formula: C18H21N5O4
SMILES:   O(C(=O)c1nccnc1N)CC(=O)N(CC(=O)Nc1ccccc1CC)C
InChI:   InChI=1/C18H21N5O4/c1-3-12-6-4-5-7-13(12)22-14(24)10-23(2)15(25)11-27-18(26)16-17(19)21-9-8-20-16/h4-9H,3,10-11H2,1-2H3,(H2,19,21)(H,22,24)

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Potential Energy
Epot(MMFF94)=135.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.397 g/mol  logS: -2.17409  SlogP: 0.87507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856863  Sterimol/B1: 2.54057  Sterimol/B2: 4.88451  Sterimol/B3: 5.87609
  Sterimol/B4: 7.31766  Sterimol/L: 18.2302 
 
 Surface and Volume Properties
  Accessible surface: 656.161  Positive charged surface: 471.061  Negative charged surface: 185.099  Volume: 343.75
  Hydrophobic surface: 443.656  Hydrophilic surface: 212.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.