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CHEMBRIDGE-ZINC04699822

 MMsINC code: MMs00777744
Type: Neutral
Formula: C25H32N2O2
SMILES:   O1CCCC1CNC(=O)c1ccc(cc1)CN1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C25H32N2O2/c28-25(26-18-24-7-4-16-29-24)23-10-8-22(9-11-23)19-27-14-12-21(13-15-27)17-20-5-2-1-3-6-20/h1-3,5-6,8-11,21,24H,4,7,12-19H2,(H,26,28)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.543 g/mol  logS: -4.86901  SlogP: 4.31647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652735  Sterimol/B1: 2.54034  Sterimol/B2: 3.78047  Sterimol/B3: 5.2059
  Sterimol/B4: 8.70443  Sterimol/L: 21.3693 
 
 Surface and Volume Properties
  Accessible surface: 730.814  Positive charged surface: 520.766  Negative charged surface: 210.048  Volume: 409.375
  Hydrophobic surface: 670.833  Hydrophilic surface: 59.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00777745
CHEMBRIDGE-ZINC04699822