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COMGENEX-ZINC04490528

MMsINC code: MMs01141807

Type: Neutral
Formula: C20H20ClN3O
SMILES:   Clc1ccccc1-c1nn(c(c1)C(=O)NCCCC)-c1ccccc1
InChI:   InChI=1/C20H20ClN3O/c1-2-3-13-22-20(25)19-14-18(16-11-7-8-12-17(16)21)23-24(19)15-9-5-4-6-10-15/h4-12,14H,2-3,13H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.4359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.853 g/mol  logS: -6.01151  SlogP: 4.7226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268972  Sterimol/B1: 2.89946  Sterimol/B2: 2.94535  Sterimol/B3: 4.52607
  Sterimol/B4: 10.0477  Sterimol/L: 17.2736 
 
 Surface and Volume Properties
  Accessible surface: 631.339  Positive charged surface: 359.455  Negative charged surface: 271.884  Volume: 342.25
  Hydrophobic surface: 560.182  Hydrophilic surface: 71.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.