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NCID-ZINC04886746

 MMsINC code: MMs02412164
Type: Neutral
Formula: C22H27Cl3N3+
SMILES:   Clc1cc(Cl)cc2c1nc1c(ccc(Cl)c1)c2NC(CCC[NH+](CC)CC)C
InChI:   InChI=1/C22H26Cl3N3/c1-4-28(5-2)10-6-7-14(3)26-21-17-9-8-15(23)13-20(17)27-22-18(21)11-16(24)12-19(22)25/h8-9,11-14H,4-7,10H2,1-3H3,(H,26,27)/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.838 g/mol  logS: -7.0781  SlogP: 5.8535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101135  Sterimol/B1: 3.82408  Sterimol/B2: 5.38072  Sterimol/B3: 6.58901
  Sterimol/B4: 7.94249  Sterimol/L: 17.8734 
 
 Surface and Volume Properties
  Accessible surface: 715.415  Positive charged surface: 372.067  Negative charged surface: 335.094  Volume: 415.75
  Hydrophobic surface: 603.27  Hydrophilic surface: 112.145
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02412165
NCID-ZINC04886746