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CHEMDIV-ZINC06810789

 MMsINC code: MMs01038474
Type: Neutral
Formula: C23H27N3O2
SMILES:   o1nc(nc1CCC(=O)Nc1ccc(cc1C)C)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H27N3O2/c1-15-6-11-19(16(2)14-15)24-20(27)12-13-21-25-22(26-28-21)17-7-9-18(10-8-17)23(3,4)5/h6-11,14H,12-13H2,1-5H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=109.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -7.75108  SlogP: 5.22221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275252  Sterimol/B1: 2.66852  Sterimol/B2: 4.39536  Sterimol/B3: 4.75835
  Sterimol/B4: 4.93717  Sterimol/L: 22.7078 
 
 Surface and Volume Properties
  Accessible surface: 714.035  Positive charged surface: 445.161  Negative charged surface: 268.873  Volume: 382.375
  Hydrophobic surface: 580.311  Hydrophilic surface: 133.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.