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ENAMINE-ZINC03242601

 MMsINC code: MMs01325731
Type: Ionized
Formula: C25H36NO2+
SMILES:   O(CC(O)C[NH+](CC)C1CCCCC1)c1ccc(cc1C)-c1ccc(cc1)C
InChI:   InChI=1/C25H35NO2/c1-4-26(23-8-6-5-7-9-23)17-24(27)18-28-25-15-14-22(16-20(25)3)21-12-10-19(2)11-13-21/h10-16,23-24,27H,4-9,17-18H2,1-3H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.568 g/mol  logS: -5.96534  SlogP: 3.94764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423462  Sterimol/B1: 2.36592  Sterimol/B2: 3.50142  Sterimol/B3: 4.22766
  Sterimol/B4: 8.08615  Sterimol/L: 21.4339 
 
 Surface and Volume Properties
  Accessible surface: 737.894  Positive charged surface: 529.281  Negative charged surface: 204.04  Volume: 421.125
  Hydrophobic surface: 686.94  Hydrophilic surface: 50.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01325730
ENAMINE-ZINC03242601