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CHEMBRIDGE-ZINC01205649

 MMsINC code: MMs00687604
Type: Neutral
Formula: C25H24N4O
SMILES:   O(C)c1ccc(cc1)CC(C(C)c1[nH]c2c(n1)cccc2)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C25H24N4O/c1-16(24-26-20-7-3-4-8-21(20)27-24)19(15-17-11-13-18(30-2)14-12-17)25-28-22-9-5-6-10-23(22)29-25/h3-14,16,19H,15H2,1-2H3,(H,26,27)(H,28,29)/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.494 g/mol  logS: -5.7084  SlogP: 5.57777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139414  Sterimol/B1: 1.969  Sterimol/B2: 2.7117  Sterimol/B3: 5.37665
  Sterimol/B4: 10.3568  Sterimol/L: 17.2132 
 
 Surface and Volume Properties
  Accessible surface: 671.954  Positive charged surface: 423.43  Negative charged surface: 248.524  Volume: 392.125
  Hydrophobic surface: 595.893  Hydrophilic surface: 76.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.