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COMGENEX-ZINC06695624

 MMsINC code: MMs01187271
Type: Neutral
Formula: C18H22ClN3O4
SMILES:   Clc1ccc(cc1)C1=NOC(C1)C(=O)NC(C(=O)NCC1OCCC1)C
InChI:   InChI=1/C18H22ClN3O4/c1-11(17(23)20-10-14-3-2-8-25-14)21-18(24)16-9-15(22-26-16)12-4-6-13(19)7-5-12/h4-7,11,14,16H,2-3,8-10H2,1H3,(H,20,23)(H,21,24)/t11-,14+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.844 g/mol  logS: -4.04976  SlogP: 1.6329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489797  Sterimol/B1: 2.53325  Sterimol/B2: 4.33531  Sterimol/B3: 4.75992
  Sterimol/B4: 5.65621  Sterimol/L: 20.2848 
 
 Surface and Volume Properties
  Accessible surface: 661.081  Positive charged surface: 393.958  Negative charged surface: 267.123  Volume: 350.5
  Hydrophobic surface: 509.524  Hydrophilic surface: 151.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.