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ENAMINE-ZINC05559752

 MMsINC code: MMs01622857
Type: Ionized
Formula: C19H26NO2+
SMILES:   O(CC(O)C[NH2+]C(C)c1ccccc1)c1c(cccc1C)C
InChI:   InChI=1/C19H25NO2/c1-14-8-7-9-15(2)19(14)22-13-18(21)12-20-16(3)17-10-5-4-6-11-17/h4-11,16,18,20-21H,12-13H2,1-3H3/p+1/t16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.422 g/mol  logS: -3.39132  SlogP: 2.46324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557616  Sterimol/B1: 2.10703  Sterimol/B2: 2.33559  Sterimol/B3: 4.77377
  Sterimol/B4: 7.25745  Sterimol/L: 17.7542 
 
 Surface and Volume Properties
  Accessible surface: 600.15  Positive charged surface: 388.366  Negative charged surface: 211.785  Volume: 325.5
  Hydrophobic surface: 538.084  Hydrophilic surface: 62.066
 
 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:


MMs01622856
ENAMINE-ZINC05559752