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CHEMBLOCK-ZINC00141332

 MMsINC code: MMs00501696
Type: Neutral
Formula: C18H24ClN3O2
SMILES:   Clc1n(nc(C)c1C1NCCc2c1cc(OCC)c(OCC)c2)C
InChI:   InChI=1/C18H24ClN3O2/c1-5-23-14-9-12-7-8-20-17(13(12)10-15(14)24-6-2)16-11(3)21-22(4)18(16)19/h9-10,17,20H,5-8H2,1-4H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=82.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.862 g/mol  logS: -3.52132  SlogP: 3.86909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20296  Sterimol/B1: 4.23212  Sterimol/B2: 4.96527  Sterimol/B3: 6.44125
  Sterimol/B4: 6.45129  Sterimol/L: 14.9681 
 
 Surface and Volume Properties
  Accessible surface: 604.466  Positive charged surface: 432.164  Negative charged surface: 172.302  Volume: 336.875
  Hydrophobic surface: 517.367  Hydrophilic surface: 87.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00501697
CHEMBLOCK-ZINC00141332