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NCID-ZINC04934569

 MMsINC code: MMs02417235
Type: Neutral
Formula: C28H27BrN4O3
SMILES:   Brc1cc(C2N(CCCN2C(C#N)c2ccccc2OC)C(C#N)c2ccccc2OC)c(O)cc1
InChI:   InChI=1/C28H27BrN4O3/c1-35-26-10-5-3-8-20(26)23(17-30)32-14-7-15-33(28(32)22-16-19(29)12-13-25(22)34)24(18-31)21-9-4-6-11-27(21)36-2/h3-6,8-13,16,23-24,28,34H,7,14-15H2,1-2H3/t23-,24-/m0/s1

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Potential Energy
Epot(MMFF94)=196.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 547.453 g/mol  logS: -6.5053  SlogP: 5.99447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114981  Sterimol/B1: 4.32683  Sterimol/B2: 5.79601  Sterimol/B3: 5.96107
  Sterimol/B4: 6.76336  Sterimol/L: 16.9079 
 
 Surface and Volume Properties
  Accessible surface: 750.795  Positive charged surface: 446.114  Negative charged surface: 304.681  Volume: 479.5
  Hydrophobic surface: 649.044  Hydrophilic surface: 101.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.