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NANOSIN-ZINC04418844

 MMsINC code: MMs02206433
Type: Neutral
Formula: C26H21Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1COc1ccc(cc1OCC)\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)
C
InChI:   InChI=1/C26H21Cl2N3O2/c1-3-32-25-12-17(5-9-24(25)33-15-18-6-7-20(27)13-21(18)28)11-19(14-29)26-30-22-8-4-16(2)10-23(22)31-26/h4-13H,3,15H2,1-2H3,(H,30,31)/b19-11+

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Potential Energy
Epot(MMFF94)=112.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.379 g/mol  logS: -8.40901  SlogP: 7.4864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015675  Sterimol/B1: 2.43246  Sterimol/B2: 3.25874  Sterimol/B3: 3.94559
  Sterimol/B4: 10.7788  Sterimol/L: 24.3513 
 
 Surface and Volume Properties
  Accessible surface: 791.799  Positive charged surface: 401.268  Negative charged surface: 390.532  Volume: 440.375
  Hydrophobic surface: 671.083  Hydrophilic surface: 120.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.