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ENAMINE-ZINC05834457

 MMsINC code: MMs01642095
Type: Neutral
Formula: C20H18FN3O6
SMILES:   Fc1ccc(cc1)C1(NC(=O)N(Cc2cc([N+](=O)[O-])cc3c2OCOC3)C1=O)CC
InChI:   InChI=1/C20H18FN3O6/c1-2-20(14-3-5-15(21)6-4-14)18(25)23(19(26)22-20)9-12-7-16(24(27)28)8-13-10-29-11-30-17(12)13/h3-8H,2,9-11H2,1H3,(H,22,26)/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.377 g/mol  logS: -5.2054  SlogP: 3.802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270439  Sterimol/B1: 2.01864  Sterimol/B2: 4.65734  Sterimol/B3: 5.11566
  Sterimol/B4: 8.80912  Sterimol/L: 13.0222 
 
 Surface and Volume Properties
  Accessible surface: 607.872  Positive charged surface: 335.199  Negative charged surface: 272.674  Volume: 350
  Hydrophobic surface: 394.387  Hydrophilic surface: 213.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.