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PUBCHEM-ZINC04402751

 MMsINC code: MMs03119215
Type: Neutral
Formula: C21H19N3O
SMILES:   O(C)c1cc2c(nc(cc2)C2NCCc3c2[nH]c2c3cccc2)cc1
InChI:   InChI=1/C21H19N3O/c1-25-14-7-9-17-13(12-14)6-8-19(23-17)21-20-16(10-11-22-21)15-4-2-3-5-18(15)24-20/h2-9,12,21-22,24H,10-11H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.403 g/mol  logS: -4.31181  SlogP: 4.05527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121388  Sterimol/B1: 3.0144  Sterimol/B2: 4.10224  Sterimol/B3: 4.9516
  Sterimol/B4: 6.69268  Sterimol/L: 16.3106 
 
 Surface and Volume Properties
  Accessible surface: 587.807  Positive charged surface: 390.995  Negative charged surface: 185.694  Volume: 323.5
  Hydrophobic surface: 532.777  Hydrophilic surface: 55.03
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03119216
PUBCHEM-ZINC04402751