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PUBCHEM-ZINC05883587

 MMsINC code: MMs03427528
Type: Ionized
Formula: C19H26Cl2N7+
SMILES:   Clc1cc2nc([nH]c2cc1Cl)Nc1nc(cc(n1)NCC([NH+](CC)CC)C)C
InChI:   InChI=1/C19H25Cl2N7/c1-5-28(6-2)12(4)10-22-17-7-11(3)23-18(26-17)27-19-24-15-8-13(20)14(21)9-16(15)25-19/h7-9,12H,5-6,10H2,1-4H3,(H3,22,23,24,25,26,27)/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.3048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.372 g/mol  logS: -6.27606  SlogP: 3.43682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513328  Sterimol/B1: 2.50405  Sterimol/B2: 4.63818  Sterimol/B3: 5.67622
  Sterimol/B4: 6.66262  Sterimol/L: 19.9251 
 
 Surface and Volume Properties
  Accessible surface: 715.863  Positive charged surface: 426.705  Negative charged surface: 289.158  Volume: 396.25
  Hydrophobic surface: 529.837  Hydrophilic surface: 186.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs03427527
PUBCHEM-ZINC05883587