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NCID-ZINC05432150

 MMsINC code: MMs02461258
Type: Ionized
Formula: C19H30NO2+
SMILES:   O(C)c1ccc(cc1)C([NH+]1CCCCC1)C1CCCCC1O
InChI:   InChI=1/C19H29NO2/c1-22-16-11-9-15(10-12-16)19(20-13-5-2-6-14-20)17-7-3-4-8-18(17)21/h9-12,17-19,21H,2-8,13-14H2,1H3/p+1/t17-,18+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.454 g/mol  logS: -3.17963  SlogP: 2.4517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197098  Sterimol/B1: 2.90905  Sterimol/B2: 4.54789  Sterimol/B3: 5.07605
  Sterimol/B4: 8.16303  Sterimol/L: 14.6052 
 
 Surface and Volume Properties
  Accessible surface: 554.91  Positive charged surface: 456.88  Negative charged surface: 98.0301  Volume: 329.125
  Hydrophobic surface: 514.157  Hydrophilic surface: 40.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02461257
NCID-ZINC05432150