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ASINEX-ZINC04817270

 MMsINC code: MMs00373775
Type: Ionized
Formula: C15H17N2O+
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[NH3+]
InChI:   InChI=1/C15H16N2O/c16-9-11(18)10-17-14-7-3-1-5-12(14)13-6-2-4-8-15(13)17/h1-8,11,18H,9-10,16H2/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.314 g/mol  logS: -2.8799  SlogP: 1.6637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806971  Sterimol/B1: 2.58283  Sterimol/B2: 2.93928  Sterimol/B3: 3.51002
  Sterimol/B4: 9.03962  Sterimol/L: 12.364 
 
 Surface and Volume Properties
  Accessible surface: 466.491  Positive charged surface: 304.505  Negative charged surface: 151.409  Volume: 247.75
  Hydrophobic surface: 366.032  Hydrophilic surface: 100.459
 
 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:


MMs00373774
ASINEX-ZINC04817270