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ASINEX-ZINC04942981

 MMsINC code: MMs00407455
Type: Ionized
Formula: C19H26NO2+
SMILES:   o1c(ccc1C[NH2+]C1CCCCC1)-c1ccc(cc1)C(O)C
InChI:   InChI=1/C19H25NO2/c1-14(21)15-7-9-16(10-8-15)19-12-11-18(22-19)13-20-17-5-3-2-4-6-17/h7-12,14,17,20-21H,2-6,13H2,1H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.422 g/mol  logS: -4.81711  SlogP: 3.7579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308125  Sterimol/B1: 2.45045  Sterimol/B2: 3.55055  Sterimol/B3: 4.17124
  Sterimol/B4: 7.36411  Sterimol/L: 17.7352 
 
 Surface and Volume Properties
  Accessible surface: 602.841  Positive charged surface: 430.348  Negative charged surface: 172.493  Volume: 321.75
  Hydrophobic surface: 517.657  Hydrophilic surface: 85.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00407454
ASINEX-ZINC04942981