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ENAMINE-ZINC02692863

 MMsINC code: MMs01285790
Type: Ionized
Formula: C20H28NO2+
SMILES:   O(CC(O)C[NH2+]C(C)c1ccccc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C20H27NO2/c1-15(2)17-9-11-20(12-10-17)23-14-19(22)13-21-16(3)18-7-5-4-6-8-18/h4-12,15-16,19,21-22H,13-14H2,1-3H3/p+1/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.449 g/mol  logS: -4.57474  SlogP: 2.9698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410439  Sterimol/B1: 3.25346  Sterimol/B2: 3.6579  Sterimol/B3: 3.99998
  Sterimol/B4: 5.23794  Sterimol/L: 20.1814 
 
 Surface and Volume Properties
  Accessible surface: 647.263  Positive charged surface: 442.692  Negative charged surface: 204.571  Volume: 344.5
  Hydrophobic surface: 539.851  Hydrophilic surface: 107.412
 
 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:


MMs01285789
ENAMINE-ZINC02692863