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IBS-ZINC05348711

 MMsINC code: MMs01943186
Type: Neutral
Formula: C24H18ClN3O2
SMILES:   Clc1ccccc1C1C2=C(Oc3c1ccc(O)c3)N=CN(Cc1ccccc1)C2=N
InChI:   InChI=1/C24H18ClN3O2/c25-19-9-5-4-8-17(19)21-18-11-10-16(29)12-20(18)30-24-22(21)23(26)28(14-27-24)13-15-6-2-1-3-7-15/h1-12,14,21,26,29H,13H2/b26-23+/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=77.9625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.88 g/mol  logS: -7.1535  SlogP: 5.56927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170967  Sterimol/B1: 3.32057  Sterimol/B2: 5.11755  Sterimol/B3: 5.78439
  Sterimol/B4: 7.31459  Sterimol/L: 14.9683 
 
 Surface and Volume Properties
  Accessible surface: 638.638  Positive charged surface: 338.49  Negative charged surface: 300.148  Volume: 379.375
  Hydrophobic surface: 521.494  Hydrophilic surface: 117.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.