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PUBCHEM-ZINC01849298

 MMsINC code: MMs02825174
Type: Neutral
Formula: C25H22N4O
SMILES:   O=C1N(C(C(C)C)c2[nH]c3c(n2)cccc3)C(=Nc2c1cccc2)c1ccccc1
InChI:   InChI=1/C25H22N4O/c1-16(2)22(23-26-20-14-8-9-15-21(20)27-23)29-24(17-10-4-3-5-11-17)28-19-13-7-6-12-18(19)25(29)30/h3-16,22H,1-2H3,(H,26,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.478 g/mol  logS: -6.60353  SlogP: 5.5898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30895  Sterimol/B1: 2.63653  Sterimol/B2: 6.08944  Sterimol/B3: 6.59234
  Sterimol/B4: 7.67234  Sterimol/L: 14.6025 
 
 Surface and Volume Properties
  Accessible surface: 644.412  Positive charged surface: 364.571  Negative charged surface: 279.84  Volume: 384.25
  Hydrophobic surface: 571.941  Hydrophilic surface: 72.471
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.