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CHEMSTAR-ZINC03067600

 MMsINC code: MMs01082859
Type: Neutral
Formula: C25H20BrN3O
SMILES:   Brc1cc(Nc2ccc(cc2)CCCC)c2c3c1ncnc3-c1c(cccc1)C2=O
InChI:   InChI=1/C25H20BrN3O/c1-2-3-6-15-9-11-16(12-10-15)29-20-13-19(26)24-22-21(20)25(30)18-8-5-4-7-17(18)23(22)27-14-28-24/h4-5,7-14,29H,2-3,6H2,1H3

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Potential Energy
Epot(MMFF94)=112.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.359 g/mol  logS: -9.6872  SlogP: 6.68987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103462  Sterimol/B1: 3.11431  Sterimol/B2: 4.50401  Sterimol/B3: 5.33804
  Sterimol/B4: 8.95436  Sterimol/L: 16.8967 
 
 Surface and Volume Properties
  Accessible surface: 681.7  Positive charged surface: 398.593  Negative charged surface: 272.903  Volume: 400.5
  Hydrophobic surface: 565.094  Hydrophilic surface: 116.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.