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PUBCHEM-ZINC01459801

 MMsINC code: MMs02808499
Type: Neutral
Formula: C25H26N2O3
SMILES:   O1CCOc2c1cc(cc2)-c1nc2c(cccc2)c(c1)C(=O)N1CC(CC(C1)C)C
InChI:   InChI=1/C25H26N2O3/c1-16-11-17(2)15-27(14-16)25(28)20-13-22(26-21-6-4-3-5-19(20)21)18-7-8-23-24(12-18)30-10-9-29-23/h3-8,12-13,16-17H,9-11,14-15H2,1-2H3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -5.81603  SlogP: 4.7911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827009  Sterimol/B1: 2.34436  Sterimol/B2: 2.38963  Sterimol/B3: 6.08513
  Sterimol/B4: 10.2425  Sterimol/L: 16.8782 
 
 Surface and Volume Properties
  Accessible surface: 670.324  Positive charged surface: 450.676  Negative charged surface: 210.167  Volume: 393.5
  Hydrophobic surface: 569.535  Hydrophilic surface: 100.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.