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PUBCHEM-ZINC03706311

 MMsINC code: MMs03051698
Type: Ionized
Formula: C18H24ClN4+
SMILES:   Clc1cc(-n2nc(c3CCNc23)C2[NH+](CCCC2)C)ccc1C
InChI:   InChI=1/C18H23ClN4/c1-12-6-7-13(11-15(12)19)23-18-14(8-9-20-18)17(21-23)16-5-3-4-10-22(16)2/h6-7,11,16,20H,3-5,8-10H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.871 g/mol  logS: -3.47927  SlogP: 2.63729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10095  Sterimol/B1: 2.55882  Sterimol/B2: 3.84261  Sterimol/B3: 4.49647
  Sterimol/B4: 8.3852  Sterimol/L: 15.12 
 
 Surface and Volume Properties
  Accessible surface: 589.928  Positive charged surface: 413.676  Negative charged surface: 176.251  Volume: 331.25
  Hydrophobic surface: 526.064  Hydrophilic surface: 63.864
 
 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:


MMs03051697
PUBCHEM-ZINC03706311