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CHEMDIV-ZINC00703653

 MMsINC code: MMs00857280
Type: Ionized
Formula: C25H35N2O2+
SMILES:   O(CC(O)C[NH+]1CCN(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/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.567 g/mol  logS: -5.92479  SlogP: 2.8791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219181  Sterimol/B1: 3.32188  Sterimol/B2: 3.60366  Sterimol/B3: 4.03193
  Sterimol/B4: 4.38519  Sterimol/L: 25.0122 
 
 Surface and Volume Properties
  Accessible surface: 748.201  Positive charged surface: 565.773  Negative charged surface: 182.427  Volume: 422.375
  Hydrophobic surface: 683.651  Hydrophilic surface: 64.55
 
 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:


MMs00857279
CHEMDIV-ZINC00703653