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PUBCHEM-ZINC06043609

 MMsINC code: MMs03510058
Type: Neutral
Formula: C21H19N3O
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C(NCC3)c1nc2c(cc1)cccc2
InChI:   InChI=1/C21H19N3O/c1-25-14-7-9-18-16(12-14)15-10-11-22-21(20(15)24-18)19-8-6-13-4-2-3-5-17(13)23-19/h2-9,12,21-22,24H,10-11H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6163 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: 0.0518563  Sterimol/B1: 2.57986  Sterimol/B2: 3.47476  Sterimol/B3: 4.06554
  Sterimol/B4: 8.28659  Sterimol/L: 16.7763 
 
 Surface and Volume Properties
  Accessible surface: 581.989  Positive charged surface: 386.541  Negative charged surface: 184.005  Volume: 323.125
  Hydrophobic surface: 532.851  Hydrophilic surface: 49.138
 
 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


MMs03510059
PUBCHEM-ZINC06043609