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ASINEX-ZINC04854112

 MMsINC code: MMs00383299
Type: Neutral
Formula: C20H21BrN2O
SMILES:   Brc1cc2C3N(N=C(C3)c3ccc(cc3)C)C(Oc2cc1)CCC
InChI:   InChI=1/C20H21BrN2O/c1-3-4-20-23-18(16-11-15(21)9-10-19(16)24-20)12-17(22-23)14-7-5-13(2)6-8-14/h5-11,18,20H,3-4,12H2,1-2H3/t18-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=84.1035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.305 g/mol  logS: -6.04455  SlogP: 5.52272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599392  Sterimol/B1: 2.22894  Sterimol/B2: 2.45172  Sterimol/B3: 4.56097
  Sterimol/B4: 10.5999  Sterimol/L: 16.5466 
 
 Surface and Volume Properties
  Accessible surface: 619.929  Positive charged surface: 346.479  Negative charged surface: 273.449  Volume: 346.375
  Hydrophobic surface: 569.316  Hydrophilic surface: 50.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.