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COMGENEX-ZINC00741387

 MMsINC code: MMs01126525
Type: Neutral
Formula: C17H18Cl2N2O3
SMILES:   Clc1cc(NC(=O)N(CC2OCCC2)Cc2occc2)ccc1Cl
InChI:   InChI=1/C17H18Cl2N2O3/c18-15-6-5-12(9-16(15)19)20-17(22)21(10-13-3-1-7-23-13)11-14-4-2-8-24-14/h1,3,5-7,9,14H,2,4,8,10-11H2,(H,20,22)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.248 g/mol  logS: -5.00527  SlogP: 5.0659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14982  Sterimol/B1: 2.44944  Sterimol/B2: 3.41652  Sterimol/B3: 5.17433
  Sterimol/B4: 10.1794  Sterimol/L: 15.3614 
 
 Surface and Volume Properties
  Accessible surface: 603.665  Positive charged surface: 321.7  Negative charged surface: 281.965  Volume: 324
  Hydrophobic surface: 567.008  Hydrophilic surface: 36.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.