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PUBCHEM-ZINC03874948

 MMsINC code: MMs03082686
Type: Neutral
Formula: C24H33N3O2
SMILES:   O(CC(O)CN1CCN(CC1)c1ncccc1)c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C24H33N3O2/c28-22(18-26-14-16-27(17-15-26)24-8-4-5-13-25-24)19-29-23-11-9-21(10-12-23)20-6-2-1-3-7-20/h4-5,8-13,20,22,28H,1-3,6-7,14-19H2/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.547 g/mol  logS: -5.0023  SlogP: 3.6912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237607  Sterimol/B1: 3.08336  Sterimol/B2: 3.82361  Sterimol/B3: 3.92138
  Sterimol/B4: 5.23566  Sterimol/L: 24.2678 
 
 Surface and Volume Properties
  Accessible surface: 733.855  Positive charged surface: 559.924  Negative charged surface: 173.93  Volume: 409
  Hydrophobic surface: 662.628  Hydrophilic surface: 71.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03082687
PUBCHEM-ZINC03874948