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COMGENEX-ZINC06690153

 MMsINC code: MMs01185423
Type: Neutral
Formula: C20H25Cl2N3O2
SMILES:   Clc1cc(ccc1Cl)Cn1ccnc1CN(CC1OCCC1)C(=O)C(C)C
InChI:   InChI=1/C20H25Cl2N3O2/c1-14(2)20(26)25(12-16-4-3-9-27-16)13-19-23-7-8-24(19)11-15-5-6-17(21)18(22)10-15/h5-8,10,14,16H,3-4,9,11-13H2,1-2H3/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.345 g/mol  logS: -4.09747  SlogP: 4.9346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21891  Sterimol/B1: 3.22831  Sterimol/B2: 3.59826  Sterimol/B3: 6.18873
  Sterimol/B4: 8.60468  Sterimol/L: 14.435 
 
 Surface and Volume Properties
  Accessible surface: 649.505  Positive charged surface: 392.77  Negative charged surface: 256.735  Volume: 382.5
  Hydrophobic surface: 559.287  Hydrophilic surface: 90.218
 
 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.