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IBS-ZINC05196295

 MMsINC code: MMs01928755
Type: Neutral
Formula: C26H19N3O2
SMILES:   o1cccc1CN1C=NC=2Oc3c(c4c(cc3)cccc4)C(C=2C1=N)c1ccccc1
InChI:   InChI=1/C26H19N3O2/c27-25-24-22(18-8-2-1-3-9-18)23-20-11-5-4-7-17(20)12-13-21(23)31-26(24)28-16-29(25)15-19-10-6-14-30-19/h1-14,16,22,27H,15H2/b27-25+/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=89.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.457 g/mol  logS: -8.41061  SlogP: 5.95647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211282  Sterimol/B1: 2.48772  Sterimol/B2: 4.13714  Sterimol/B3: 5.20586
  Sterimol/B4: 8.97601  Sterimol/L: 15.8195 
 
 Surface and Volume Properties
  Accessible surface: 647.652  Positive charged surface: 346.896  Negative charged surface: 290.65  Volume: 386.25
  Hydrophobic surface: 560.844  Hydrophilic surface: 86.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.