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PUBCHEM-ZINC05883589

 MMsINC code: MMs03427530
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.44459 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: 0.0600336  Sterimol/B1: 2.44158  Sterimol/B2: 3.32974  Sterimol/B3: 5.50952
  Sterimol/B4: 8.61647  Sterimol/L: 19.9024 
 
 Surface and Volume Properties
  Accessible surface: 719.867  Positive charged surface: 426.29  Negative charged surface: 293.577  Volume: 400.125
  Hydrophobic surface: 536.464  Hydrophilic surface: 183.403
 
 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:


MMs03427529
PUBCHEM-ZINC05883589