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PUBCHEM-ZINC05977328

 MMsINC code: MMs03472765
Type: Neutral
Formula: C25H28N2O2
SMILES:   OC(=O)C1N(CCCC1)C(c1ccc(cc1)C(C)C)c1cc2c(nc1)cccc2
InChI:   InChI=1/C25H28N2O2/c1-17(2)18-10-12-19(13-11-18)24(27-14-6-5-9-23(27)25(28)29)21-15-20-7-3-4-8-22(20)26-16-21/h3-4,7-8,10-13,15-17,23-24H,5-6,9,14H2,1-2H3,(H,28,29)/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -5.86712  SlogP: 5.4822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137851  Sterimol/B1: 3.86696  Sterimol/B2: 4.59741  Sterimol/B3: 5.14308
  Sterimol/B4: 7.75495  Sterimol/L: 15.5337 
 
 Surface and Volume Properties
  Accessible surface: 649.95  Positive charged surface: 434.216  Negative charged surface: 212.681  Volume: 393.25
  Hydrophobic surface: 535.949  Hydrophilic surface: 114.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.