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SIAL-ZINC05273723

 MMsINC code: MMs03927150
Type: Ionized
Formula: C23H29Cl3N3O+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NC(CCC[NH+](CCCl)CCCl)C)c2cc1
InChI:   InChI=1/C23H28Cl3N3O/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.864 g/mol  logS: -6.53604  SlogP: 4.9931  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123983  Sterimol/B1: 2.42855  Sterimol/B2: 2.5861  Sterimol/B3: 8.18269
  Sterimol/B4: 9.47983  Sterimol/L: 19.5979 
 
 Surface and Volume Properties
  Accessible surface: 762.958  Positive charged surface: 427.124  Negative charged surface: 327.463  Volume: 441.875
  Hydrophobic surface: 550.062  Hydrophilic surface: 212.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Parent related molecule:


MMs03927149
SIAL-ZINC05273723