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PUBCHEM-ZINC03691984

 MMsINC code: MMs03044361
Type: Neutral
Formula: C19H24Cl2N4
SMILES:   Clc1cc(Cl)ccc1-n1nc(c2CCCCNc12)C1N(CCCC1)C
InChI:   InChI=1/C19H24Cl2N4/c1-24-11-5-3-7-17(24)18-14-6-2-4-10-22-19(14)25(23-18)16-9-8-13(20)12-15(16)21/h8-9,12,17,22H,2-7,10-11H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.335 g/mol  logS: -4.48102  SlogP: 5.17957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161883  Sterimol/B1: 2.24543  Sterimol/B2: 5.4187  Sterimol/B3: 6.33001
  Sterimol/B4: 6.62009  Sterimol/L: 15.5681 
 
 Surface and Volume Properties
  Accessible surface: 605.934  Positive charged surface: 390.562  Negative charged surface: 215.372  Volume: 355.25
  Hydrophobic surface: 578.557  Hydrophilic surface: 27.377
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03044362
PUBCHEM-ZINC03691984