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NANOSIN-ZINC01994802

 MMsINC code: MMs02201166
Type: Neutral
Formula: C15H20N2O4
SMILES:   O(C(=O)N(C(C(NOC(=O)c1ccccc1)=C)(C)C)C)C
InChI:   InChI=1/C15H20N2O4/c1-11(15(2,3)17(4)14(19)20-5)16-21-13(18)12-9-7-6-8-10-12/h6-10,16H,1H2,2-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.335 g/mol  logS: -2.8235  SlogP: 2.3385  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13521  Sterimol/B1: 2.53694  Sterimol/B2: 2.57213  Sterimol/B3: 5.11127
  Sterimol/B4: 7.90738  Sterimol/L: 14.591 
 
 Surface and Volume Properties
  Accessible surface: 544.018  Positive charged surface: 352.892  Negative charged surface: 191.126  Volume: 284.625
  Hydrophobic surface: 429.118  Hydrophilic surface: 114.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.