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PUBCHEM-ZINC06545527

 MMsINC code: MMs03788986
Type: Neutral
Formula: C25H34N2O3
SMILES:   O1C2C(C(CN3CCN(CC3)c3ccccc3)C1=O)C(O)C1(C(C2)=CCCC1C)C
InChI:   InChI=1/C25H34N2O3/c1-17-7-6-8-18-15-21-22(23(28)25(17,18)2)20(24(29)30-21)16-26-11-13-27(14-12-26)19-9-4-3-5-10-19/h3-5,8-10,17,20-23,28H,6-7,11-16H2,1-2H3/t17-,20+,21+,22-,23+,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=229.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.558 g/mol  logS: -3.62714  SlogP: 3.0936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783001  Sterimol/B1: 2.2747  Sterimol/B2: 2.91013  Sterimol/B3: 4.51478
  Sterimol/B4: 7.38122  Sterimol/L: 19.6134 
 
 Surface and Volume Properties
  Accessible surface: 652.281  Positive charged surface: 462.301  Negative charged surface: 189.98  Volume: 409.625
  Hydrophobic surface: 518.521  Hydrophilic surface: 133.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03788987
PUBCHEM-ZINC06545527