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ENAMINE-ZINC07058295

 MMsINC code: MMs01721311
Type: Neutral
Formula: C21H21N3O4
SMILES:   O(C)c1cc2c(N=CN(CC(=O)Nc3cc4CCCc4cc3)C2=O)cc1OC
InChI:   InChI=1/C21H21N3O4/c1-27-18-9-16-17(10-19(18)28-2)22-12-24(21(16)26)11-20(25)23-15-7-6-13-4-3-5-14(13)8-15/h6-10,12H,3-5,11H2,1-2H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -5.43995  SlogP: 2.94674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762061  Sterimol/B1: 2.23084  Sterimol/B2: 4.09143  Sterimol/B3: 4.58856
  Sterimol/B4: 7.64241  Sterimol/L: 19.675 
 
 Surface and Volume Properties
  Accessible surface: 659.842  Positive charged surface: 488.043  Negative charged surface: 171.799  Volume: 353.125
  Hydrophobic surface: 536.237  Hydrophilic surface: 123.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.