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ENAMINE-ZINC06638217

 MMsINC code: MMs01688342
Type: Ionized
Formula: C25H30N3O2+
SMILES:   O=C(Nc1cc2c(cc1)cccc2)C([NH+](CCC)CC(=O)Nc1ccccc1C)C
InChI:   InChI=1/C25H29N3O2/c1-4-15-28(17-24(29)27-23-12-8-5-9-18(23)2)19(3)25(30)26-22-14-13-20-10-6-7-11-21(20)16-22/h5-14,16,19H,4,15,17H2,1-3H3,(H,26,30)(H,27,29)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.534 g/mol  logS: -6.35144  SlogP: 3.40882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787136  Sterimol/B1: 2.05274  Sterimol/B2: 2.57469  Sterimol/B3: 7.03385
  Sterimol/B4: 10.4069  Sterimol/L: 20.5876 
 
 Surface and Volume Properties
  Accessible surface: 749.376  Positive charged surface: 458.482  Negative charged surface: 281.815  Volume: 423.125
  Hydrophobic surface: 657.341  Hydrophilic surface: 92.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01688341
ENAMINE-ZINC06638217