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CHEMDIV-ZINC00703654

 MMsINC code: MMs00857281
Type: Neutral
Formula: C25H34N2O2
SMILES:   O(CC(O)CN1CCN(CC1)c1ccccc1)c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C25H34N2O2/c28-24(19-26-15-17-27(18-16-26)23-9-5-2-6-10-23)20-29-25-13-11-22(12-14-25)21-7-3-1-4-8-21/h2,5-6,9-14,21,24,28H,1,3-4,7-8,15-20H2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.559 g/mol  logS: -5.94918  SlogP: 4.2962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232411  Sterimol/B1: 3.82447  Sterimol/B2: 3.93285  Sterimol/B3: 3.97862
  Sterimol/B4: 4.38543  Sterimol/L: 24.3502 
 
 Surface and Volume Properties
  Accessible surface: 734.074  Positive charged surface: 532.442  Negative charged surface: 201.632  Volume: 413.125
  Hydrophobic surface: 674.118  Hydrophilic surface: 59.956
 
 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


MMs00857282
CHEMDIV-ZINC00703654