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ENAMINE-ZINC06083483

 MMsINC code: MMs01653604
Type: Neutral
Formula: C18H24ClN5O2
SMILES:   Clc1ccccc1NC(=O)CN(C(C(=O)Nc1n(ncc1)C(C)C)C)C
InChI:   InChI=1/C18H24ClN5O2/c1-12(2)24-16(9-10-20-24)22-18(26)13(3)23(4)11-17(25)21-15-8-6-5-7-14(15)19/h5-10,12-13H,11H2,1-4H3,(H,21,25)(H,22,26)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=139.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.876 g/mol  logS: -3.83852  SlogP: 3.1104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646778  Sterimol/B1: 2.7705  Sterimol/B2: 5.22308  Sterimol/B3: 5.43449
  Sterimol/B4: 6.18484  Sterimol/L: 18.7773 
 
 Surface and Volume Properties
  Accessible surface: 657.419  Positive charged surface: 413.557  Negative charged surface: 243.862  Volume: 357.875
  Hydrophobic surface: 538.367  Hydrophilic surface: 119.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.