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NCID-ZINC01704743

 MMsINC code: MMs02333456
Type: Neutral
Formula: C22H30ClN6+
SMILES:   Clc1ccc(cc1)-c1nc2nc(N)cc(NC(CCC[NH+](CC)CC)C)c2nc1
InChI:   InChI=1/C22H29ClN6/c1-4-29(5-2)12-6-7-15(3)26-18-13-20(24)28-22-21(18)25-14-19(27-22)16-8-10-17(23)11-9-16/h8-11,13-15H,4-7,12H2,1-3H3,(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)=93.0302 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: 0.0936075  Sterimol/B1: 2.7442  Sterimol/B2: 4.31123  Sterimol/B3: 4.4873
  Sterimol/B4: 9.51243  Sterimol/L: 20.4741 
 
 Surface and Volume Properties
  Accessible surface: 745.83  Positive charged surface: 501.122  Negative charged surface: 240.264  Volume: 416.75
  Hydrophobic surface: 528.314  Hydrophilic surface: 217.516
 
 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


MMs02333457
NCID-ZINC01704743