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CHEMDIV-ZINC05028622

 MMsINC code: MMs00980102
Type: Neutral
Formula: C25H21N3O
SMILES:   O(C)c1cc(ccc1)CN1C=C2C(=NN=C2c2ccc(cc2)C)c2c1cccc2
InChI:   InChI=1/C25H21N3O/c1-17-10-12-19(13-11-17)24-22-16-28(15-18-6-5-7-20(14-18)29-2)23-9-4-3-8-21(23)25(22)27-26-24/h3-14,16H,15H2,1-2H3

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Potential Energy
Epot(MMFF94)=174.349 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: 0.0773682  Sterimol/B1: 3.5558  Sterimol/B2: 4.09166  Sterimol/B3: 6.26767
  Sterimol/B4: 7.77915  Sterimol/L: 15.7266 
 
 Surface and Volume Properties
  Accessible surface: 649.808  Positive charged surface: 386.831  Negative charged surface: 262.977  Volume: 378.75
  Hydrophobic surface: 572.113  Hydrophilic surface: 77.695
 
 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.