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ENAMINE-ZINC05030951

 MMsINC code: MMs01577531
Type: Ionized
Formula: C19H32NO2+
SMILES:   O(CC(O)C[NH+]1CC(CCC1)C)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C19H31NO2/c1-14(2)18-8-7-15(3)10-19(18)22-13-17(21)12-20-9-5-6-16(4)11-20/h7-8,10,14,16-17,21H,5-6,9,11-13H2,1-4H3/p+1/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.47 g/mol  logS: -3.72697  SlogP: 2.17292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593161  Sterimol/B1: 2.08215  Sterimol/B2: 3.09491  Sterimol/B3: 4.27781
  Sterimol/B4: 8.88211  Sterimol/L: 16.4602 
 
 Surface and Volume Properties
  Accessible surface: 625.91  Positive charged surface: 482.595  Negative charged surface: 143.314  Volume: 343.875
  Hydrophobic surface: 529.928  Hydrophilic surface: 95.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01577530
ENAMINE-ZINC05030951