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ENAMINE-ZINC03194261

 MMsINC code: MMs01302364
Type: Neutral
Formula: C18H18N4O4
SMILES:   OC(C(O)C(=O)N\N=C\c1ccccc1)C(=O)N\N=C\c1ccccc1
InChI:   InChI=1/C18H18N4O4/c23-15(17(25)21-19-11-13-7-3-1-4-8-13)16(24)18(26)22-20-12-14-9-5-2-6-10-14/h1-12,15-16,23-24H,(H,21,25)(H,22,26)/b19-11+,20-12+/t15-,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.366 g/mol  logS: -3.54488  SlogP: 0.0088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167551  Sterimol/B1: 3.178  Sterimol/B2: 3.18569  Sterimol/B3: 3.52293
  Sterimol/B4: 5.00182  Sterimol/L: 22.7517 
 
 Surface and Volume Properties
  Accessible surface: 653.297  Positive charged surface: 366.145  Negative charged surface: 287.152  Volume: 331
  Hydrophobic surface: 436.033  Hydrophilic surface: 217.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.