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PUBCHEM-ZINC01289959

 MMsINC code: MMs02795119
Type: Neutral
Formula: C25H30N2O4
SMILES:   O=C1N(CC(C1)C(OC(C(=O)Nc1c(cccc1CC)CC)C)=O)c1cc(ccc1)C
InChI:   InChI=1/C25H30N2O4/c1-5-18-10-8-11-19(6-2)23(18)26-24(29)17(4)31-25(30)20-14-22(28)27(15-20)21-12-7-9-16(3)13-21/h7-13,17,20H,5-6,14-15H2,1-4H3,(H,26,29)/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -5.82533  SlogP: 4.04306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418711  Sterimol/B1: 2.53778  Sterimol/B2: 2.67184  Sterimol/B3: 4.94186
  Sterimol/B4: 8.91203  Sterimol/L: 21.4227 
 
 Surface and Volume Properties
  Accessible surface: 741.412  Positive charged surface: 458.54  Negative charged surface: 282.872  Volume: 422.125
  Hydrophobic surface: 591.851  Hydrophilic surface: 149.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.