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IFLAB-ZINC04518184

 MMsINC code: MMs02057521
Type: Neutral
Formula: C22H24ClN5O
SMILES:   Clc1cc(NC(=O)N(Cc2n3CCCCCc3nn2)c2ccccc2C)ccc1
InChI:   InChI=1/C22H24ClN5O/c1-16-8-4-5-11-19(16)28(22(29)24-18-10-7-9-17(23)14-18)15-21-26-25-20-12-3-2-6-13-27(20)21/h4-5,7-11,14H,2-3,6,12-13,15H2,1H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.921 g/mol  logS: -4.75405  SlogP: 5.73779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112116  Sterimol/B1: 2.44567  Sterimol/B2: 5.03099  Sterimol/B3: 5.64363
  Sterimol/B4: 6.11719  Sterimol/L: 17.2909 
 
 Surface and Volume Properties
  Accessible surface: 629.138  Positive charged surface: 357.726  Negative charged surface: 271.412  Volume: 384.125
  Hydrophobic surface: 560.467  Hydrophilic surface: 68.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.