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ASINEX-ZINC03177968

 MMsINC code: MMs00287750
Type: Ionized
Formula: C14H20IN2O2+
SMILES:   Ic1ccc(cc1)C(=O)NCCC[NH+]1CCOCC1
InChI:   InChI=1/C14H19IN2O2/c15-13-4-2-12(3-5-13)14(18)16-6-1-7-17-8-10-19-11-9-17/h2-5H,1,6-11H2,(H,16,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.23 g/mol  logS: -2.88928  SlogP: 0.3262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706988  Sterimol/B1: 2.54355  Sterimol/B2: 4.16297  Sterimol/B3: 4.55903
  Sterimol/B4: 5.25704  Sterimol/L: 18.5734 
 
 Surface and Volume Properties
  Accessible surface: 566.495  Positive charged surface: 363.512  Negative charged surface: 202.982  Volume: 291.875
  Hydrophobic surface: 482.423  Hydrophilic surface: 84.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00287749
ASINEX-ZINC03177968