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CHEMDIV-ZINC05028634

 MMsINC code: MMs00980110
Type: Neutral
Formula: C25H21N3O
SMILES:   O(C)c1ccc(cc1)CN1C=C2C(=NN=C2c2ccccc2)c2cc(ccc12)C
InChI:   InChI=1/C25H21N3O/c1-17-8-13-23-21(14-17)25-22(24(26-27-25)19-6-4-3-5-7-19)16-28(23)15-18-9-11-20(29-2)12-10-18/h3-14,16H,15H2,1-2H3

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Potential Energy
Epot(MMFF94)=172.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.463 g/mol  logS: -6.88995  SlogP: 5.38112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104524  Sterimol/B1: 2.28219  Sterimol/B2: 3.22484  Sterimol/B3: 4.68152
  Sterimol/B4: 11.4453  Sterimol/L: 15.7376 
 
 Surface and Volume Properties
  Accessible surface: 652.31  Positive charged surface: 388.374  Negative charged surface: 263.936  Volume: 378.5
  Hydrophobic surface: 575.157  Hydrophilic surface: 77.153
 
 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.