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PUBCHEM-ZINC06257169

 MMsINC code: MMs03642776
Type: Neutral
Formula: C17H19Cl2N3
SMILES:   Clc1cc(ccc1Cl)C(N1CCNCC1)c1ccncc1C
InChI:   InChI=1/C17H19Cl2N3/c1-12-11-21-5-4-14(12)17(22-8-6-20-7-9-22)13-2-3-15(18)16(19)10-13/h2-5,10-11,17,20H,6-9H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.266 g/mol  logS: -3.31092  SlogP: 3.78692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314131  Sterimol/B1: 2.11471  Sterimol/B2: 3.73596  Sterimol/B3: 6.75489
  Sterimol/B4: 8.3647  Sterimol/L: 11.8388 
 
 Surface and Volume Properties
  Accessible surface: 539.842  Positive charged surface: 340.512  Negative charged surface: 199.331  Volume: 310.875
  Hydrophobic surface: 491.286  Hydrophilic surface: 48.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03642777
PUBCHEM-ZINC06257169