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PUBCHEM-ZINC06423771

 MMsINC code: MMs03723417
Type: Ionized
Formula: C16H19Cl2N4O+
SMILES:   Clc1cc(Cl)ccc1-c1[nH]ncc1C[NH+]1CC(CCC1)C(=O)N
InChI:   InChI=1/C16H18Cl2N4O/c17-12-3-4-13(14(18)6-12)15-11(7-20-21-15)9-22-5-1-2-10(8-22)16(19)23/h3-4,6-7,10H,1-2,5,8-9H2,(H2,19,23)(H,20,21)/p+1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=21.1904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.261 g/mol  logS: -4.11916  SlogP: 1.9301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242826  Sterimol/B1: 2.94748  Sterimol/B2: 4.52411  Sterimol/B3: 6.15418
  Sterimol/B4: 8.14267  Sterimol/L: 12.8999 
 
 Surface and Volume Properties
  Accessible surface: 558.514  Positive charged surface: 327.301  Negative charged surface: 231.212  Volume: 317.75
  Hydrophobic surface: 386.513  Hydrophilic surface: 172.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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MMs03723416
PUBCHEM-ZINC06423771