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COMGENEX-ZINC06690644

 MMsINC code: MMs01186111
Type: Neutral
Formula: C21H27Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1Cn1ccnc1CN(CC1OCCC1)C(=O)CC(C)C
InChI:   InChI=1/C21H27Cl2N3O2/c1-15(2)10-21(27)26(13-18-4-3-9-28-18)14-20-24-7-8-25(20)12-16-5-6-17(22)11-19(16)23/h5-8,11,15,18H,3-4,9-10,12-14H2,1-2H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=74.9455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.372 g/mol  logS: -4.92614  SlogP: 5.3247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129151  Sterimol/B1: 3.57206  Sterimol/B2: 5.05391  Sterimol/B3: 5.51524
  Sterimol/B4: 7.75537  Sterimol/L: 18.0188 
 
 Surface and Volume Properties
  Accessible surface: 689.263  Positive charged surface: 428.004  Negative charged surface: 261.259  Volume: 398
  Hydrophobic surface: 600.529  Hydrophilic surface: 88.734
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.