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ENAMINE-ZINC05704785

 MMsINC code: MMs01636868
Type: Ionized
Formula: C21H23N2O2+
SMILES:   o1cccc1C([NH+]1CCCC1)CNC(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H22N2O2/c24-21(18-10-9-16-6-1-2-7-17(16)14-18)22-15-19(20-8-5-13-25-20)23-11-3-4-12-23/h1-2,5-10,13-14,19H,3-4,11-12,15H2,(H,22,24)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.427 g/mol  logS: -5.35424  SlogP: 2.6781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056288  Sterimol/B1: 3.41393  Sterimol/B2: 3.57467  Sterimol/B3: 4.4575
  Sterimol/B4: 4.93583  Sterimol/L: 18.0099 
 
 Surface and Volume Properties
  Accessible surface: 605.599  Positive charged surface: 388.187  Negative charged surface: 207.205  Volume: 341.625
  Hydrophobic surface: 561.202  Hydrophilic surface: 44.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01636867
ENAMINE-ZINC05704785