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ENAMINE-ZINC03545904

 MMsINC code: MMs01500783
Type: Neutral
Formula: C18H18BrN3O4
SMILES:   BrC=1C=CC=2N(C=1)C(=O)C=C(N=2)COC(=O)c1[nH]c(C)c(C(O)C)c1C
InChI:   InChI=1/C18H18BrN3O4/c1-9-16(11(3)23)10(2)20-17(9)18(25)26-8-13-6-15(24)22-7-12(19)4-5-14(22)21-13/h4-7,11,20,23H,8H2,1-3H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=56.9017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.263 g/mol  logS: -4.29002  SlogP: 2.97674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517625  Sterimol/B1: 2.27938  Sterimol/B2: 2.84041  Sterimol/B3: 4.8742
  Sterimol/B4: 7.04051  Sterimol/L: 19.3044 
 
 Surface and Volume Properties
  Accessible surface: 645.431  Positive charged surface: 338.663  Negative charged surface: 306.768  Volume: 342.125
  Hydrophobic surface: 451.465  Hydrophilic surface: 193.966
 
 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.