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COMGENEX-ZINC06771314

 MMsINC code: MMs01204278
Type: Neutral
Formula: C22H28ClN3O3
SMILES:   Clc1cc(-n2nc(CC)c(C(=O)N3CC(CCC3)C(OCC)=O)c2CC)ccc1
InChI:   InChI=1/C22H28ClN3O3/c1-4-18-20(19(5-2)26(24-18)17-11-7-10-16(23)13-17)21(27)25-12-8-9-15(14-25)22(28)29-6-3/h7,10-11,13,15H,4-6,8-9,12,14H2,1-3H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=72.8636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.937 g/mol  logS: -4.38778  SlogP: 4.06574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110816  Sterimol/B1: 2.44588  Sterimol/B2: 4.23952  Sterimol/B3: 4.42768
  Sterimol/B4: 9.27956  Sterimol/L: 20.0812 
 
 Surface and Volume Properties
  Accessible surface: 706.269  Positive charged surface: 443.961  Negative charged surface: 262.309  Volume: 401.5
  Hydrophobic surface: 577.087  Hydrophilic surface: 129.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.