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PUBCHEM-ZINC00998558

 MMsINC code: MMs02752915
Type: Neutral
Formula: C25H28N2O
SMILES:   O=C(N1CC(CC(C1)C)C)c1cc(nc2c1cccc2)-c1ccc(cc1C)C
InChI:   InChI=1/C25H28N2O/c1-16-9-10-20(19(4)12-16)24-13-22(21-7-5-6-8-23(21)26-24)25(28)27-14-17(2)11-18(3)15-27/h5-10,12-13,17-18H,11,14-15H2,1-4H3/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.512 g/mol  logS: -6.51427  SlogP: 5.63674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148321  Sterimol/B1: 2.80393  Sterimol/B2: 3.75099  Sterimol/B3: 4.98761
  Sterimol/B4: 9.59365  Sterimol/L: 16.0395 
 
 Surface and Volume Properties
  Accessible surface: 647.706  Positive charged surface: 415.736  Negative charged surface: 224.639  Volume: 389.375
  Hydrophobic surface: 574.446  Hydrophilic surface: 73.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.