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CHEMDIV-ZINC04881142

 MMsINC code: MMs00960307
Type: Neutral
Formula: C17H19Cl2N3O3
SMILES:   Clc1cc(ccc1Cl)-c1onc(c1)C(=O)NCCCN1CCOCC1
InChI:   InChI=1/C17H19Cl2N3O3/c18-13-3-2-12(10-14(13)19)16-11-15(21-25-16)17(23)20-4-1-5-22-6-8-24-9-7-22/h2-3,10-11H,1,4-9H2,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.263 g/mol  logS: -4.58518  SlogP: 3.1005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138054  Sterimol/B1: 2.50475  Sterimol/B2: 2.81725  Sterimol/B3: 3.53554
  Sterimol/B4: 5.82831  Sterimol/L: 22.3013 
 
 Surface and Volume Properties
  Accessible surface: 640.358  Positive charged surface: 376.114  Negative charged surface: 264.244  Volume: 336
  Hydrophobic surface: 545.653  Hydrophilic surface: 94.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00960308
CHEMDIV-ZINC04881142