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PUBCHEM-ZINC06855261

 MMsINC code: MMs03875109
Type: Neutral
Formula: C16H17Cl2N3
SMILES:   Clc1cc(Cl)ccc1-c1[nH]ncc1CN(CC=C)CC=C
InChI:   InChI=1/C16H17Cl2N3/c1-3-7-21(8-4-2)11-12-10-19-20-16(12)14-6-5-13(17)9-15(14)18/h3-6,9-10H,1-2,7-8,11H2,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.239 g/mol  logS: -4.54859  SlogP: 4.8239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165738  Sterimol/B1: 3.58907  Sterimol/B2: 4.74349  Sterimol/B3: 5.33629
  Sterimol/B4: 5.84251  Sterimol/L: 13.5896 
 
 Surface and Volume Properties
  Accessible surface: 534.556  Positive charged surface: 281.354  Negative charged surface: 253.202  Volume: 303.25
  Hydrophobic surface: 382.711  Hydrophilic surface: 151.845
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03875110
PUBCHEM-ZINC06855261