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ASINEX-ZINC00816492

 MMsINC code: MMs00179015
Type: Neutral
Formula: C20H21BrN2O3
SMILES:   Brc1cc2c(cc(OCC(O)Cn3nc(C)c(C(=O)C)c3C)cc2)cc1
InChI:   InChI=1/C20H21BrN2O3/c1-12-20(14(3)24)13(2)23(22-12)10-18(25)11-26-19-7-5-15-8-17(21)6-4-16(15)9-19/h4-9,18,25H,10-11H2,1-3H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=91.9983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.303 g/mol  logS: -5.26443  SlogP: 4.32454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610947  Sterimol/B1: 2.43393  Sterimol/B2: 2.72561  Sterimol/B3: 5.57276
  Sterimol/B4: 5.99928  Sterimol/L: 20.6739 
 
 Surface and Volume Properties
  Accessible surface: 670.685  Positive charged surface: 342.182  Negative charged surface: 317.121  Volume: 364.5
  Hydrophobic surface: 573.852  Hydrophilic surface: 96.833
 
 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.