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PUBCHEM-ZINC06373005

 MMsINC code: MMs03690635
Type: Neutral
Formula: C26H25N3O
SMILES:   O(C)c1ccc(cc1)C1N(N\C(\C1)=C/Cc1c2c([nH]c1)cccc2)c1ccccc1
InChI:   InChI=1/C26H25N3O/c1-30-23-15-12-19(13-16-23)26-17-21(28-29(26)22-7-3-2-4-8-22)14-11-20-18-27-25-10-6-5-9-24(20)25/h2-10,12-16,18,26-28H,11,17H2,1H3/b21-14+/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.506 g/mol  logS: -5.31232  SlogP: 5.85457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105181  Sterimol/B1: 2.16558  Sterimol/B2: 2.96259  Sterimol/B3: 5.89514
  Sterimol/B4: 9.9405  Sterimol/L: 18.5105 
 
 Surface and Volume Properties
  Accessible surface: 696.018  Positive charged surface: 435.285  Negative charged surface: 256.413  Volume: 402.375
  Hydrophobic surface: 612.865  Hydrophilic surface: 83.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.