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PUBCHEM-ZINC02014551

 MMsINC code: MMs02851173
Type: Ionized
Formula: C19H27N2O+
SMILES:   O=C1c2n(c3c(c2CCC1C)cccc3)CC[NH+](CC)CC
InChI:   InChI=1/C19H26N2O/c1-4-20(5-2)12-13-21-17-9-7-6-8-15(17)16-11-10-14(3)19(22)18(16)21/h6-9,14H,4-5,10-13H2,1-3H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.438 g/mol  logS: -3.02387  SlogP: 2.59737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173649  Sterimol/B1: 2.2494  Sterimol/B2: 5.22039  Sterimol/B3: 6.1713
  Sterimol/B4: 6.62225  Sterimol/L: 13.9314 
 
 Surface and Volume Properties
  Accessible surface: 540.866  Positive charged surface: 398.028  Negative charged surface: 137.879  Volume: 327.75
  Hydrophobic surface: 465.487  Hydrophilic surface: 75.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02851172
PUBCHEM-ZINC02014551