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COMGENEX-ZINC06690150

 MMsINC code: MMs01185420
Type: Neutral
Formula: C18H21Cl2N3O2
SMILES:   Clc1cc(ccc1Cl)Cn1ccnc1CN(CC1OCCC1)C(=O)C
InChI:   InChI=1/C18H21Cl2N3O2/c1-13(24)23(11-15-3-2-8-25-15)12-18-21-6-7-22(18)10-14-4-5-16(19)17(20)9-14/h4-7,9,15H,2-3,8,10-12H2,1H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=75.6412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.291 g/mol  logS: -3.69393  SlogP: 4.2985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152749  Sterimol/B1: 3.6386  Sterimol/B2: 3.70889  Sterimol/B3: 4.39489
  Sterimol/B4: 8.01714  Sterimol/L: 13.2789 
 
 Surface and Volume Properties
  Accessible surface: 597.822  Positive charged surface: 347.321  Negative charged surface: 250.501  Volume: 347.375
  Hydrophobic surface: 524.203  Hydrophilic surface: 73.619
 
 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.