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ENAMINE-ZINC05429212

 MMsINC code: MMs01612062
Type: Neutral
Formula: C19H21N3O4
SMILES:   O=C1N2C=C(C=CC2=NC(=C1)COC(=O)c1[nH]c(C)c(C(O)C)c1C)C
InChI:   InChI=1/C19H21N3O4/c1-10-5-6-15-21-14(7-16(24)22(15)8-10)9-26-19(25)18-11(2)17(13(4)23)12(3)20-18/h5-8,13,20,23H,9H2,1-4H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=58.7721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.394 g/mol  logS: -3.14789  SlogP: 2.53534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434793  Sterimol/B1: 3.01182  Sterimol/B2: 3.74653  Sterimol/B3: 3.75145
  Sterimol/B4: 6.27552  Sterimol/L: 18.9331 
 
 Surface and Volume Properties
  Accessible surface: 635.518  Positive charged surface: 389.986  Negative charged surface: 245.532  Volume: 335.125
  Hydrophobic surface: 441.643  Hydrophilic surface: 193.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.