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CHEMDIV-ZINC04881157

 MMsINC code: MMs00960315
Type: Ionized
Formula: C16H18Cl2N3O3+
SMILES:   Clc1cc(ccc1Cl)-c1onc(c1)C(=O)NCC[NH+]1CCOCC1
InChI:   InChI=1/C16H17Cl2N3O3/c17-12-2-1-11(9-13(12)18)15-10-14(20-24-15)16(22)19-3-4-21-5-7-23-8-6-21/h1-2,9-10H,3-8H2,(H,19,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.244 g/mol  logS: -4.35902  SlogP: 1.2933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207947  Sterimol/B1: 2.47327  Sterimol/B2: 2.9495  Sterimol/B3: 3.58442
  Sterimol/B4: 6.11682  Sterimol/L: 20.6043 
 
 Surface and Volume Properties
  Accessible surface: 613.499  Positive charged surface: 355.537  Negative charged surface: 257.962  Volume: 323.625
  Hydrophobic surface: 494.176  Hydrophilic surface: 119.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00960314
CHEMDIV-ZINC04881157