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IBS-ZINC04084378

 MMsINC code: MMs01879147
Type: Neutral
Formula: C26H22N2O
SMILES:   O=C1N2CC(c3c([nH]c4c3cccc4)C2c2c1cccc2)c1ccc(cc1)CC
InChI:   InChI=1/C26H22N2O/c1-2-16-11-13-17(14-12-16)21-15-28-25(18-7-3-4-8-19(18)26(28)29)24-23(21)20-9-5-6-10-22(20)27-24/h3-14,21,25,27H,2,15H2,1H3/t21-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.475 g/mol  logS: -6.57361  SlogP: 5.51647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717262  Sterimol/B1: 3.33235  Sterimol/B2: 4.25955  Sterimol/B3: 5.35225
  Sterimol/B4: 6.71729  Sterimol/L: 17.8548 
 
 Surface and Volume Properties
  Accessible surface: 625.7  Positive charged surface: 373.543  Negative charged surface: 249.063  Volume: 376.125
  Hydrophobic surface: 549.971  Hydrophilic surface: 75.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.