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PUBCHEM-ZINC05114633

 MMsINC code: MMs03202882
Type: Neutral
Formula: C18H24Cl2N2O
SMILES:   Clc1cc(Cl)ccc1COC(CCCCCC)Cn1ccnc1
InChI:   InChI=1/C18H24Cl2N2O/c1-2-3-4-5-6-17(12-22-10-9-21-14-22)23-13-15-7-8-16(19)11-18(15)20/h7-11,14,17H,2-6,12-13H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=49.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.309 g/mol  logS: -5.85209  SlogP: 6.2785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776978  Sterimol/B1: 3.8694  Sterimol/B2: 4.16101  Sterimol/B3: 6.51099
  Sterimol/B4: 6.77841  Sterimol/L: 16.2183 
 
 Surface and Volume Properties
  Accessible surface: 629.157  Positive charged surface: 393.021  Negative charged surface: 236.137  Volume: 346.25
  Hydrophobic surface: 576.225  Hydrophilic surface: 52.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.