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ASINEX-ZINC01806034

 MMsINC code: MMs00258040
Type: Ionized
Formula: C17H21N2O2+
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[NH2+]CCO
InChI:   InChI=1/C17H20N2O2/c20-10-9-18-11-13(21)12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-8,13,18,20-21H,9-12H2/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.367 g/mol  logS: -2.75294  SlogP: 0.9775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075522  Sterimol/B1: 3.016  Sterimol/B2: 3.07851  Sterimol/B3: 4.09421
  Sterimol/B4: 8.95615  Sterimol/L: 14.9398 
 
 Surface and Volume Properties
  Accessible surface: 543.196  Positive charged surface: 366.199  Negative charged surface: 166.525  Volume: 291.5
  Hydrophobic surface: 447.75  Hydrophilic surface: 95.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00258039
ASINEX-ZINC01806034