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ENAMINE-ZINC06115161

 MMsINC code: MMs01658552
Type: Neutral
Formula: C21H19N3O4
SMILES:   O=C1Nc2c(N(C(=O)COC(=O)c3c4c([nH]c3)cccc4)C(C1)C)cccc2
InChI:   InChI=1/C21H19N3O4/c1-13-10-19(25)23-17-8-4-5-9-18(17)24(13)20(26)12-28-21(27)15-11-22-16-7-3-2-6-14(15)16/h2-9,11,13,22H,10,12H2,1H3,(H,23,25)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.4 g/mol  logS: -4.50701  SlogP: 3.0886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693579  Sterimol/B1: 2.14975  Sterimol/B2: 2.39724  Sterimol/B3: 6.39794
  Sterimol/B4: 7.66087  Sterimol/L: 16.9464 
 
 Surface and Volume Properties
  Accessible surface: 624.492  Positive charged surface: 346.279  Negative charged surface: 271.9  Volume: 347.875
  Hydrophobic surface: 427.664  Hydrophilic surface: 196.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.