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CHEMBRIDGE-ZINC00276574

 MMsINC code: MMs00600183
Type: Neutral
Formula: C14H16N2O3
SMILES:   O(C)c1cc(ccc1)C(=O)NNC1=CC(=O)CCC1
InChI:   InChI=1/C14H16N2O3/c1-19-13-7-2-4-10(8-13)14(18)16-15-11-5-3-6-12(17)9-11/h2,4,7-9,15H,3,5-6H2,1H3,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -2.29585  SlogP: 1.5665  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0133479  Sterimol/B1: 2.76842  Sterimol/B2: 3.01454  Sterimol/B3: 3.81273
  Sterimol/B4: 4.85477  Sterimol/L: 16.7395 
 
 Surface and Volume Properties
  Accessible surface: 500.626  Positive charged surface: 312.385  Negative charged surface: 188.241  Volume: 246.625
  Hydrophobic surface: 382.424  Hydrophilic surface: 118.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.