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ENAMINE-ZINC06509827

 MMsINC code: MMs01666255
Type: Neutral
Formula: C18H22N4O6
SMILES:   O=C1N(CC(OCC(=O)Nc2ccc(cc2)C(=O)N)=O)C(=O)NC1(CC)CC
InChI:   InChI=1/C18H22N4O6/c1-3-18(4-2)16(26)22(17(27)21-18)9-14(24)28-10-13(23)20-12-7-5-11(6-8-12)15(19)25/h5-8H,3-4,9-10H2,1-2H3,(H2,19,25)(H,20,23)(H,21,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.396 g/mol  logS: -3.74917  SlogP: 0.3778  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0233133  Sterimol/B1: 2.02418  Sterimol/B2: 3.16856  Sterimol/B3: 4.60306
  Sterimol/B4: 7.06024  Sterimol/L: 20.5971 
 
 Surface and Volume Properties
  Accessible surface: 649.337  Positive charged surface: 407.329  Negative charged surface: 242.008  Volume: 350
  Hydrophobic surface: 349.453  Hydrophilic surface: 299.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.