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COMGENEX-ZINC06723439

 MMsINC code: MMs01194140
Type: Neutral
Formula: C18H22ClN3O2
SMILES:   Clc1cc(ccc1)Cn1ccnc1CN(CC1OCCC1)C(=O)C
InChI:   InChI=1/C18H22ClN3O2/c1-14(23)22(12-17-6-3-9-24-17)13-18-20-7-8-21(18)11-15-4-2-5-16(19)10-15/h2,4-5,7-8,10,17H,3,6,9,11-13H2,1H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=70.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.846 g/mol  logS: -2.95964  SlogP: 3.6451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151748  Sterimol/B1: 3.58428  Sterimol/B2: 3.73913  Sterimol/B3: 4.33496
  Sterimol/B4: 8.11533  Sterimol/L: 13.2065 
 
 Surface and Volume Properties
  Accessible surface: 576.561  Positive charged surface: 362.974  Negative charged surface: 213.587  Volume: 334.875
  Hydrophobic surface: 502.943  Hydrophilic surface: 73.618
 
 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.