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NCID-ZINC01716572

 MMsINC code: MMs02342170
Type: Neutral
Formula: C22H30ClN6+
SMILES:   Clc1ccccc1-c1nc2nc(N)cc(NC(CCC[NH+](CC)CC)C)c2nc1
InChI:   InChI=1/C22H29ClN6/c1-4-29(5-2)12-8-9-15(3)26-18-13-20(24)28-22-21(18)25-14-19(27-22)16-10-6-7-11-17(16)23/h6-7,10-11,13-15H,4-5,8-9,12H2,1-3H3,(H3,24,26,27,28)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.977 g/mol  logS: -5.3523  SlogP: 3.4327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076009  Sterimol/B1: 3.05123  Sterimol/B2: 4.40051  Sterimol/B3: 4.5015
  Sterimol/B4: 9.2649  Sterimol/L: 19.6672 
 
 Surface and Volume Properties
  Accessible surface: 743.207  Positive charged surface: 504.851  Negative charged surface: 235.179  Volume: 416.125
  Hydrophobic surface: 528.433  Hydrophilic surface: 214.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs02342171
NCID-ZINC01716572