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PUBCHEM-ZINC04180585

 MMsINC code: MMs03096677
Type: Neutral
Formula: C28H30N2O4
SMILES:   O1CCN(CC1)C(=O)C(N1C(=O)C2C(C3c4c(C2c2c3cccc2)cccc4)C1=O)CCC
C
InChI:   InChI=1/C28H30N2O4/c1-2-3-12-21(26(31)29-13-15-34-16-14-29)30-27(32)24-22-17-8-4-5-9-18(17)23(25(24)28(30)33)20-11-7-6-10-19(20)22/h4-11,21-25H,2-3,12-16H2,1H3/t21-,22-,23+,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.558 g/mol  logS: -5.27637  SlogP: 3.2962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119337  Sterimol/B1: 2.44425  Sterimol/B2: 3.77007  Sterimol/B3: 4.50315
  Sterimol/B4: 10.9409  Sterimol/L: 15.2629 
 
 Surface and Volume Properties
  Accessible surface: 724.566  Positive charged surface: 486.852  Negative charged surface: 237.714  Volume: 441.75
  Hydrophobic surface: 613.902  Hydrophilic surface: 110.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.