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CHEMBLOCK-ZINC01148550

 MMsINC code: MMs00516986
Type: Neutral
Formula: C25H23N3O
SMILES:   O=C1C2=C(Nc3c(NC2c2cccnc2)cccc3)CC(C1)c1ccc(cc1)C
InChI:   InChI=1/C25H23N3O/c1-16-8-10-17(11-9-16)19-13-22-24(23(29)14-19)25(18-5-4-12-26-15-18)28-21-7-3-2-6-20(21)27-22/h2-12,15,19,25,27-28H,13-14H2,1H3/t19-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.479 g/mol  logS: -4.63924  SlogP: 5.46502  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111286  Sterimol/B1: 3.44752  Sterimol/B2: 4.99841  Sterimol/B3: 5.10227
  Sterimol/B4: 5.71188  Sterimol/L: 16.902 
 
 Surface and Volume Properties
  Accessible surface: 633.149  Positive charged surface: 426.202  Negative charged surface: 206.947  Volume: 377.875
  Hydrophobic surface: 548.867  Hydrophilic surface: 84.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.