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ASINEX-ZINC00127560

 MMsINC code: MMs00079536
Type: Ionized
Formula: C19H26NO2+
SMILES:   O(CC(O)C[NH+]1CCC(CC1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H25NO2/c1-15-8-10-20(11-9-15)13-18(21)14-22-19-7-6-16-4-2-3-5-17(16)12-19/h2-7,12,15,18,21H,8-11,13-14H2,1H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.422 g/mol  logS: -4.25347  SlogP: 1.8943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257651  Sterimol/B1: 2.76716  Sterimol/B2: 3.30785  Sterimol/B3: 4.09501
  Sterimol/B4: 5.16969  Sterimol/L: 19.9444 
 
 Surface and Volume Properties
  Accessible surface: 596.735  Positive charged surface: 422.306  Negative charged surface: 162.454  Volume: 319.25
  Hydrophobic surface: 526.85  Hydrophilic surface: 69.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00079535
ASINEX-ZINC00127560