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ENAMINE-ZINC06851493

 MMsINC code: MMs01706383
Type: Ionized
Formula: C19H25N2O2+
SMILES:   O1CC[NH+](CC1)C(CNC(=O)c1cc2c(cc1)cccc2)(C)C
InChI:   InChI=1/C19H24N2O2/c1-19(2,21-9-11-23-12-10-21)14-20-18(22)17-8-7-15-5-3-4-6-16(15)13-17/h3-8,13H,9-12,14H2,1-2H3,(H,20,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.421 g/mol  logS: -4.22829  SlogP: 1.2633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904766  Sterimol/B1: 2.4895  Sterimol/B2: 3.80721  Sterimol/B3: 4.51907
  Sterimol/B4: 6.77149  Sterimol/L: 15.5282 
 
 Surface and Volume Properties
  Accessible surface: 552.354  Positive charged surface: 388.997  Negative charged surface: 153.438  Volume: 325.25
  Hydrophobic surface: 483.561  Hydrophilic surface: 68.793
 
 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:


MMs01706382
ENAMINE-ZINC06851493