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PUBCHEM-ZINC04754340

 MMsINC code: MMs03166426
Type: Neutral
Formula: C25H25N3O
SMILES:   O=C(NC(C)c1ccccc1)CC(c1ccccc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C25H25N3O/c1-18-10-9-15-28-23(17-26-25(18)28)22(21-13-7-4-8-14-21)16-24(29)27-19(2)20-11-5-3-6-12-20/h3-15,17,19,22H,16H2,1-2H3,(H,27,29)/t19-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.495 g/mol  logS: -4.61268  SlogP: 5.2656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112809  Sterimol/B1: 2.49637  Sterimol/B2: 3.48465  Sterimol/B3: 5.61625
  Sterimol/B4: 8.70517  Sterimol/L: 18.7425 
 
 Surface and Volume Properties
  Accessible surface: 691.955  Positive charged surface: 415.247  Negative charged surface: 276.708  Volume: 394.75
  Hydrophobic surface: 636.662  Hydrophilic surface: 55.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.