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PUBCHEM-ZINC06188138

 MMsINC code: MMs03589360
Type: Neutral
Formula: C16H20Cl2N4
SMILES:   Clc1cc(Cl)ccc1-c1[nH]ncc1CNCCN1CCCC1
InChI:   InChI=1/C16H20Cl2N4/c17-13-3-4-14(15(18)9-13)16-12(11-20-21-16)10-19-5-8-22-6-1-2-7-22/h3-4,9,11,19H,1-2,5-8,10H2,(H,20,21)

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Potential Energy
Epot(MMFF94)=53.3412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.27 g/mol  logS: -3.87545  SlogP: 3.8353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936469  Sterimol/B1: 2.74443  Sterimol/B2: 4.22305  Sterimol/B3: 5.51002
  Sterimol/B4: 8.21565  Sterimol/L: 14.2823 
 
 Surface and Volume Properties
  Accessible surface: 588.332  Positive charged surface: 371.598  Negative charged surface: 216.734  Volume: 314.5
  Hydrophobic surface: 514.789  Hydrophilic surface: 73.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03589361
PUBCHEM-ZINC06188138