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ASINEX-ZINC04152809

 MMsINC code: MMs00311246
Type: Ionized
Formula: C17H27N2O+
SMILES:   O=C(Nc1ccc(cc1)C)CC[NH+]1CC(CC(C1)C)C
InChI:   InChI=1/C17H26N2O/c1-13-4-6-16(7-5-13)18-17(20)8-9-19-11-14(2)10-15(3)12-19/h4-7,14-15H,8-12H2,1-3H3,(H,18,20)/p+1/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.416 g/mol  logS: -2.974  SlogP: 1.88442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466443  Sterimol/B1: 3.14135  Sterimol/B2: 3.72703  Sterimol/B3: 3.95684
  Sterimol/B4: 4.86378  Sterimol/L: 17.8113 
 
 Surface and Volume Properties
  Accessible surface: 574.547  Positive charged surface: 416.646  Negative charged surface: 157.901  Volume: 303.75
  Hydrophobic surface: 479.462  Hydrophilic surface: 95.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00311245
ASINEX-ZINC04152809