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PUBCHEM-ZINC00661022

 MMsINC code: MMs02722462
Type: Neutral
Formula: C23H21BrN4O3
SMILES:   Brc1cc(OCc2ccccc2)c(OCC)cc1C1c2c(OC(N)=C1C#N)[nH]nc2C
InChI:   InChI=1/C23H21BrN4O3/c1-3-29-18-9-15(17(24)10-19(18)30-12-14-7-5-4-6-8-14)21-16(11-25)22(26)31-23-20(21)13(2)27-28-23/h4-10,21H,3,12,26H2,1-2H3,(H,27,28)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=110.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.35 g/mol  logS: -6.6344  SlogP: 4.9429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157798  Sterimol/B1: 2.21259  Sterimol/B2: 3.14518  Sterimol/B3: 7.55885
  Sterimol/B4: 9.69682  Sterimol/L: 16.8896 
 
 Surface and Volume Properties
  Accessible surface: 707.791  Positive charged surface: 390.863  Negative charged surface: 316.929  Volume: 408.625
  Hydrophobic surface: 497.5  Hydrophilic surface: 210.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.