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CHEMBLOCK-ZINC04697973

 MMsINC code: MMs00570486
Type: Neutral
Formula: C17H22N2O4
SMILES:   O=C1NC(=O)N(COCCOCc2cc(cc(c2)C)C)C(=C1)C
InChI:   InChI=1/C17H22N2O4/c1-12-6-13(2)8-15(7-12)10-22-4-5-23-11-19-14(3)9-16(20)18-17(19)21/h6-9H,4-5,10-11H2,1-3H3,(H,18,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -3.31974  SlogP: 2.51614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231914  Sterimol/B1: 2.22487  Sterimol/B2: 3.88333  Sterimol/B3: 6.19987
  Sterimol/B4: 7.18471  Sterimol/L: 13.5993 
 
 Surface and Volume Properties
  Accessible surface: 599.389  Positive charged surface: 402.645  Negative charged surface: 196.744  Volume: 313.125
  Hydrophobic surface: 460.188  Hydrophilic surface: 139.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.