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PUBCHEM-ZINC06495316

 MMsINC code: MMs03767944
Type: Ionized
Formula: C16H21ClN3O+
SMILES:   Clc1cc2C[NH+](CCC3CC3)C(CN3c2c(NC3=O)c1)C
InChI:   InChI=1/C16H20ClN3O/c1-10-8-20-15-12(9-19(10)5-4-11-2-3-11)6-13(17)7-14(15)18-16(20)21/h6-7,10-11H,2-5,8-9H2,1H3,(H,18,21)/p+1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.817 g/mol  logS: -4.01534  SlogP: 2.5454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796796  Sterimol/B1: 2.3329  Sterimol/B2: 2.58826  Sterimol/B3: 3.87934
  Sterimol/B4: 9.62511  Sterimol/L: 14.2549 
 
 Surface and Volume Properties
  Accessible surface: 539.419  Positive charged surface: 338.547  Negative charged surface: 200.872  Volume: 295.875
  Hydrophobic surface: 395.109  Hydrophilic surface: 144.31
 
 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:


MMs03767943
PUBCHEM-ZINC06495316