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PUBCHEM-ZINC03738845

 MMsINC code: MMs03065529
Type: Neutral
Formula: C20H18N4O
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C(NCC3)c1nc2c(nc1)cccc2
InChI:   InChI=1/C20H18N4O/c1-25-12-6-7-15-14(10-12)13-8-9-21-20(19(13)24-15)18-11-22-16-4-2-3-5-17(16)23-18/h2-7,10-11,20-21,24H,8-9H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.391 g/mol  logS: -3.02247  SlogP: 3.45027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483563  Sterimol/B1: 2.72926  Sterimol/B2: 3.29551  Sterimol/B3: 3.92661
  Sterimol/B4: 8.3457  Sterimol/L: 16.8474 
 
 Surface and Volume Properties
  Accessible surface: 578.342  Positive charged surface: 404.754  Negative charged surface: 167.36  Volume: 316
  Hydrophobic surface: 506.168  Hydrophilic surface: 72.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03065530
PUBCHEM-ZINC03738845