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PUBCHEM-ZINC03702159

 MMsINC code: MMs03049199
Type: Neutral
Formula: C17H20Cl2N4
SMILES:   Clc1cc(-n2nc(c3CCNc23)C2N(CCCC2)C)cc(Cl)c1
InChI:   InChI=1/C17H20Cl2N4/c1-22-7-3-2-4-15(22)16-14-5-6-20-17(14)23(21-16)13-9-11(18)8-12(19)10-13/h8-10,15,20H,2-7H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.281 g/mol  logS: -4.07748  SlogP: 4.39937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139056  Sterimol/B1: 2.07556  Sterimol/B2: 5.46003  Sterimol/B3: 6.19454
  Sterimol/B4: 6.83861  Sterimol/L: 15.5021 
 
 Surface and Volume Properties
  Accessible surface: 586.354  Positive charged surface: 354.609  Negative charged surface: 231.745  Volume: 324.625
  Hydrophobic surface: 542.702  Hydrophilic surface: 43.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03049200
PUBCHEM-ZINC03702159