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PUBCHEM-ZINC06161388

 MMsINC code: MMs03572693
Type: Neutral
Formula: C19H17Cl2N3
SMILES:   Clc1cc(Cl)ccc1-c1[nH]ncc1CN1CCc2c(C1)cccc2
InChI:   InChI=1/C19H17Cl2N3/c20-16-5-6-17(18(21)9-16)19-15(10-22-23-19)12-24-8-7-13-3-1-2-4-14(13)11-24/h1-6,9-10H,7-8,11-12H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.272 g/mol  logS: -5.5079  SlogP: 5.47457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218545  Sterimol/B1: 3.0581  Sterimol/B2: 4.98068  Sterimol/B3: 5.09873
  Sterimol/B4: 6.72231  Sterimol/L: 13.6116 
 
 Surface and Volume Properties
  Accessible surface: 575.246  Positive charged surface: 307.253  Negative charged surface: 267.993  Volume: 327.375
  Hydrophobic surface: 512.105  Hydrophilic surface: 63.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03572694
PUBCHEM-ZINC06161388