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CHEMBLOCK-ZINC02336111

 MMsINC code: MMs00531235
Type: Neutral
Formula: C14H18N2O4
SMILES:   O(C(=O)C(C(OCC)=O)=CNc1ccccc1N)CC
InChI:   InChI=1/C14H18N2O4/c1-3-19-13(17)10(14(18)20-4-2)9-16-12-8-6-5-7-11(12)15/h5-9,16H,3-4,15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.308 g/mol  logS: -2.65514  SlogP: 1.6908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119361  Sterimol/B1: 2.39311  Sterimol/B2: 2.638  Sterimol/B3: 2.6419
  Sterimol/B4: 7.15778  Sterimol/L: 15.7153 
 
 Surface and Volume Properties
  Accessible surface: 532.195  Positive charged surface: 360.129  Negative charged surface: 172.065  Volume: 267.75
  Hydrophobic surface: 378.64  Hydrophilic surface: 153.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.