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CHEMBRIDGE-ZINC02839420

 MMsINC code: MMs00723959
Type: Neutral
Formula: C25H26N4O
SMILES:   Oc1c2nc(ccc2ccc1C(Nc1nccc(c1)C)c1ccc(N(C)C)cc1)C
InChI:   InChI=1/C25H26N4O/c1-16-13-14-26-22(15-16)28-23(18-7-10-20(11-8-18)29(3)4)21-12-9-19-6-5-17(2)27-24(19)25(21)30/h5-15,23,30H,1-4H3,(H,26,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.51 g/mol  logS: -4.71157  SlogP: 5.31524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178742  Sterimol/B1: 2.3776  Sterimol/B2: 3.94093  Sterimol/B3: 6.61711
  Sterimol/B4: 10.8843  Sterimol/L: 15.4818 
 
 Surface and Volume Properties
  Accessible surface: 697.833  Positive charged surface: 483.033  Negative charged surface: 209.675  Volume: 403.5
  Hydrophobic surface: 625.264  Hydrophilic surface: 72.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.