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CHEMDIV-ZINC02689442

 MMsINC code: MMs00884277
Type: Neutral
Formula: C26H23N3O
SMILES:   O(C)c1cc2C3=NN=C(C3=CN(c2cc1)Cc1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C26H23N3O/c1-17-4-8-19(9-5-17)15-29-16-23-25(20-10-6-18(2)7-11-20)27-28-26(23)22-14-21(30-3)12-13-24(22)29/h4-14,16H,15H2,1-3H3

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Potential Energy
Epot(MMFF94)=174.482 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: 0.064434  Sterimol/B1: 2.16218  Sterimol/B2: 2.33548  Sterimol/B3: 5.5441
  Sterimol/B4: 11.0376  Sterimol/L: 17.8474 
 
 Surface and Volume Properties
  Accessible surface: 680.895  Positive charged surface: 413.831  Negative charged surface: 267.065  Volume: 395.625
  Hydrophobic surface: 603.66  Hydrophilic surface: 77.235
 
 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.