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ASINEX-ZINC00255448

 MMsINC code: MMs00100540
Type: Ionized
Formula: C17H21ClN3+
SMILES:   Clc1ccc(cc1)C[NH+]1CCN(CC1)Cc1cccnc1
InChI:   InChI=1/C17H20ClN3/c18-17-5-3-15(4-6-17)13-20-8-10-21(11-9-20)14-16-2-1-7-19-12-16/h1-7,12H,8-11,13-14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.829 g/mol  logS: -2.52272  SlogP: 2.1685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951466  Sterimol/B1: 3.04511  Sterimol/B2: 3.05273  Sterimol/B3: 4.19894
  Sterimol/B4: 6.52834  Sterimol/L: 16.6085 
 
 Surface and Volume Properties
  Accessible surface: 563.924  Positive charged surface: 386.33  Negative charged surface: 177.594  Volume: 304.875
  Hydrophobic surface: 521.122  Hydrophilic surface: 42.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00100538
ASINEX-ZINC00255448