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NCID-ZINC01704418

 MMsINC code: MMs02333229
Type: Neutral
Formula: C28H33Cl2N6+
SMILES:   Clc1ccc(cc1)-c1nc2c(nc1-c1ccc(Cl)cc1)nc(N)cc2NC(CCC[NH+](CC)
CC)C
InChI:   InChI=1/C28H32Cl2N6/c1-4-36(5-2)16-6-7-18(3)32-23-17-24(31)33-28-27(23)34-25(19-8-12-21(29)13-9-19)26(35-28)20-10-14-22(30)15-11-20/h8-15,17-18H,4-7,16H2,1-3H3,(H3,31,32,33,35)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.52 g/mol  logS: -8.48177  SlogP: 5.7531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146863  Sterimol/B1: 2.0634  Sterimol/B2: 4.94151  Sterimol/B3: 7.83121
  Sterimol/B4: 10.2284  Sterimol/L: 20.8638 
 
 Surface and Volume Properties
  Accessible surface: 876.627  Positive charged surface: 536.771  Negative charged surface: 337.333  Volume: 513.875
  Hydrophobic surface: 670.65  Hydrophilic surface: 205.977
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02333230
NCID-ZINC01704418