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ASINEX-ZINC04135250

 MMsINC code: MMs00309675
Type: Ionized
Formula: C19H26NO2+
SMILES:   O(CC(O)C[NH+]1CCCCC1C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H25NO2/c1-15-6-4-5-11-20(15)13-18(21)14-22-19-10-9-16-7-2-3-8-17(16)12-19/h2-3,7-10,12,15,18,21H,4-6,11,13-14H2,1H3/p+1/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.422 g/mol  logS: -4.06546  SlogP: 2.0368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346045  Sterimol/B1: 2.17649  Sterimol/B2: 2.33607  Sterimol/B3: 4.49999
  Sterimol/B4: 6.29057  Sterimol/L: 18.7465 
 
 Surface and Volume Properties
  Accessible surface: 589.283  Positive charged surface: 410.981  Negative charged surface: 166.393  Volume: 320.125
  Hydrophobic surface: 531.135  Hydrophilic surface: 58.148
 
 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:


MMs00309674
ASINEX-ZINC04135250