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ASINEX-ZINC04731833

 MMsINC code: MMs00367158
Type: Ionized
Formula: C16H21ClN3O2+
SMILES:   Clc1ccc(N2CC(CC2=O)C(=O)N2CC[NH+](CC2)C)cc1
InChI:   InChI=1/C16H20ClN3O2/c1-18-6-8-19(9-7-18)16(22)12-10-15(21)20(11-12)14-4-2-13(17)3-5-14/h2-5,12H,6-11H2,1H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.816 g/mol  logS: -2.09143  SlogP: 0.0498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959506  Sterimol/B1: 2.88354  Sterimol/B2: 3.90185  Sterimol/B3: 4.32925
  Sterimol/B4: 4.86657  Sterimol/L: 17.6604 
 
 Surface and Volume Properties
  Accessible surface: 554.05  Positive charged surface: 372.257  Negative charged surface: 181.792  Volume: 306.375
  Hydrophobic surface: 445.437  Hydrophilic surface: 108.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00367157
ASINEX-ZINC04731833