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CHEMDIV-ZINC02936717

 MMsINC code: MMs00894025
Type: Neutral
Formula: C23H22BrN3O
SMILES:   Brc1cc(C2NC(N=C(C2)c2ccc(cc2)CC)c2cccnc2)c(O)cc1
InChI:   InChI=1/C23H22BrN3O/c1-2-15-5-7-16(8-6-15)20-13-21(19-12-18(24)9-10-22(19)28)27-23(26-20)17-4-3-11-25-14-17/h3-12,14,21,23,27-28H,2,13H2,1H3/t21-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.353 g/mol  logS: -5.45823  SlogP: 5.52557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695165  Sterimol/B1: 3.56482  Sterimol/B2: 5.08937  Sterimol/B3: 5.27387
  Sterimol/B4: 9.14029  Sterimol/L: 17.2906 
 
 Surface and Volume Properties
  Accessible surface: 679.706  Positive charged surface: 384.593  Negative charged surface: 295.113  Volume: 391.125
  Hydrophobic surface: 583.806  Hydrophilic surface: 95.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.