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PUBCHEM-ZINC06379841

 MMsINC code: MMs03693190
Type: Neutral
Formula: C17H23Cl2N3O
SMILES:   Clc1cc(Cl)ccc1-c1[nH]ncc1CNCCCOCCCC
InChI:   InChI=1/C17H23Cl2N3O/c1-2-3-8-23-9-4-7-20-11-13-12-21-22-17(13)15-6-5-14(18)10-16(15)19/h5-6,10,12,20H,2-4,7-9,11H2,1H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=42.2594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.297 g/mol  logS: -4.81379  SlogP: 4.9463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591004  Sterimol/B1: 3.02583  Sterimol/B2: 5.15708  Sterimol/B3: 6.05644
  Sterimol/B4: 6.48327  Sterimol/L: 18.157 
 
 Surface and Volume Properties
  Accessible surface: 654.044  Positive charged surface: 422.819  Negative charged surface: 231.224  Volume: 341.375
  Hydrophobic surface: 549.667  Hydrophilic surface: 104.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03693191
PUBCHEM-ZINC06379841