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PUBCHEM-ZINC05883481

 MMsINC code: MMs03427433
Type: Neutral
Formula: C19H25Cl2N7
SMILES:   Clc1cc2nc([nH]c2cc1Cl)Nc1nc(cc(n1)NCCCN(CC)CC)C
InChI:   InChI=1/C19H25Cl2N7/c1-4-28(5-2)8-6-7-22-17-9-12(3)23-18(26-17)27-19-24-15-10-13(20)14(21)11-16(15)25-19/h9-11H,4-8H2,1-3H3,(H3,22,23,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.07086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.364 g/mol  logS: -6.17501  SlogP: 4.85552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187557  Sterimol/B1: 2.29706  Sterimol/B2: 3.34896  Sterimol/B3: 4.96271
  Sterimol/B4: 5.71591  Sterimol/L: 22.8556 
 
 Surface and Volume Properties
  Accessible surface: 732.95  Positive charged surface: 448.218  Negative charged surface: 284.732  Volume: 392.5
  Hydrophobic surface: 554.937  Hydrophilic surface: 178.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03427434
PUBCHEM-ZINC05883481