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CHEMDIV-ZINC05028625

 MMsINC code: MMs00980103
Type: Neutral
Formula: C26H23N3O
SMILES:   O(C)c1cc(ccc1)CN1C=C2C(=NN=C2c2ccc(cc2)C)c2cc(ccc12)C
InChI:   InChI=1/C26H23N3O/c1-17-7-10-20(11-8-17)25-23-16-29(15-19-5-4-6-21(14-19)30-3)24-12-9-18(2)13-22(24)26(23)28-27-25/h4-14,16H,15H2,1-3H3

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Potential Energy
Epot(MMFF94)=176.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.49 g/mol  logS: -7.36387  SlogP: 5.68954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752817  Sterimol/B1: 3.75091  Sterimol/B2: 4.07373  Sterimol/B3: 6.04108
  Sterimol/B4: 8.14932  Sterimol/L: 16.9302 
 
 Surface and Volume Properties
  Accessible surface: 678.537  Positive charged surface: 412.594  Negative charged surface: 265.944  Volume: 395.75
  Hydrophobic surface: 600.843  Hydrophilic surface: 77.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.