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MAYBRIDGE-ZINC04299544

 MMsINC code: MMs02163322
Type: Neutral
Formula: C18H24Cl2N4O2
SMILES:   Clc1cc(OCC(O)CNCCNc2ncc(cn2)CCC)ccc1Cl
InChI:   InChI=1/C18H24Cl2N4O2/c1-2-3-13-9-23-18(24-10-13)22-7-6-21-11-14(25)12-26-15-4-5-16(19)17(20)8-15/h4-5,8-10,14,21,25H,2-3,6-7,11-12H2,1H3,(H,22,23,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=53.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.322 g/mol  logS: -4.75455  SlogP: 3.17727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134648  Sterimol/B1: 2.47801  Sterimol/B2: 3.29254  Sterimol/B3: 4.19974
  Sterimol/B4: 5.65795  Sterimol/L: 25.3173 
 
 Surface and Volume Properties
  Accessible surface: 723.161  Positive charged surface: 465.69  Negative charged surface: 257.472  Volume: 370.25
  Hydrophobic surface: 578.862  Hydrophilic surface: 144.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.