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ENAMINE-ZINC03344566

 MMsINC code: MMs01385324
Type: Neutral
Formula: C22H22ClN5O2
SMILES:   Clc1ccc(cc1)C(=O)NCC(=O)Nc1ccc(cc1)-c1n2CCCCCc2nn1
InChI:   InChI=1/C22H22ClN5O2/c23-17-9-5-16(6-10-17)22(30)24-14-20(29)25-18-11-7-15(8-12-18)21-27-26-19-4-2-1-3-13-28(19)21/h5-12H,1-4,13-14H2,(H,24,30)(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.904 g/mol  logS: -6.0609  SlogP: 3.95977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129103  Sterimol/B1: 2.76603  Sterimol/B2: 3.42939  Sterimol/B3: 4.96336
  Sterimol/B4: 7.09729  Sterimol/L: 20.8866 
 
 Surface and Volume Properties
  Accessible surface: 698.939  Positive charged surface: 391.713  Negative charged surface: 307.226  Volume: 388
  Hydrophobic surface: 566.363  Hydrophilic surface: 132.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.