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CHEMBRIDGE-ZINC04741805

 MMsINC code: MMs00782271
Type: Neutral
Formula: C25H24N4O
SMILES:   O=C(Nc1cc2nc3n(CCN(C3)C(C)c3ccccc3)c2cc1)c1ccccc1
InChI:   InChI=1/C25H24N4O/c1-18(19-8-4-2-5-9-19)28-14-15-29-23-13-12-21(16-22(23)27-24(29)17-28)26-25(30)20-10-6-3-7-11-20/h2-13,16,18H,14-15,17H2,1H3,(H,26,30)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.494 g/mol  logS: -5.6158  SlogP: 5.4937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240286  Sterimol/B1: 2.98244  Sterimol/B2: 3.57725  Sterimol/B3: 3.98265
  Sterimol/B4: 7.51703  Sterimol/L: 20.2863 
 
 Surface and Volume Properties
  Accessible surface: 686.664  Positive charged surface: 420.574  Negative charged surface: 266.09  Volume: 392.5
  Hydrophobic surface: 601.959  Hydrophilic surface: 84.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs00782272
CHEMBRIDGE-ZINC04741805