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CHEMDIV-ZINC06772214

 MMsINC code: MMs01019811
Type: Ionized
Formula: C25H29FN3O2+
SMILES:   Fc1ccccc1-c1oc(C)c(n1)C[NH+]1CCC(CC1)C(=O)NCCc1ccccc1
InChI:   InChI=1/C25H28FN3O2/c1-18-23(28-25(31-18)21-9-5-6-10-22(21)26)17-29-15-12-20(13-16-29)24(30)27-14-11-19-7-3-2-4-8-19/h2-10,20H,11-17H2,1H3,(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.524 g/mol  logS: -5.80422  SlogP: 3.20929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530966  Sterimol/B1: 2.87912  Sterimol/B2: 3.20989  Sterimol/B3: 5.09654
  Sterimol/B4: 9.71428  Sterimol/L: 20.1425 
 
 Surface and Volume Properties
  Accessible surface: 749.734  Positive charged surface: 502.568  Negative charged surface: 247.166  Volume: 420.375
  Hydrophobic surface: 678.786  Hydrophilic surface: 70.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01019810
CHEMDIV-ZINC06772214