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PUBCHEM-ZINC01409357

 MMsINC code: MMs02801692
Type: Neutral
Formula: C25H24N4
SMILES:   [nH]1c2c(nc1C(C(C)c1[nH]c3c(n1)cccc3)Cc1cc(ccc1)C)cccc2
InChI:   InChI=1/C25H24N4/c1-16-8-7-9-18(14-16)15-19(25-28-22-12-5-6-13-23(22)29-25)17(2)24-26-20-10-3-4-11-21(20)27-24/h3-14,17,19H,15H2,1-2H3,(H,26,27)(H,28,29)/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.495 g/mol  logS: -6.13194  SlogP: 5.87759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172261  Sterimol/B1: 2.37484  Sterimol/B2: 2.96288  Sterimol/B3: 6.0328
  Sterimol/B4: 9.59951  Sterimol/L: 15.9782 
 
 Surface and Volume Properties
  Accessible surface: 659.869  Positive charged surface: 387.875  Negative charged surface: 271.994  Volume: 384.875
  Hydrophobic surface: 593.642  Hydrophilic surface: 66.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.