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IBS-ZINC01409678

 MMsINC code: MMs01767517
Type: Neutral
Formula: C22H24ClN5O
SMILES:   Clc1ccc(NC(=O)N(Cc2n3CCCCCc3nn2)c2cc(ccc2)C)cc1
InChI:   InChI=1/C22H24ClN5O/c1-16-6-5-7-19(14-16)28(22(29)24-18-11-9-17(23)10-12-18)15-21-26-25-20-8-3-2-4-13-27(20)21/h5-7,9-12,14H,2-4,8,13,15H2,1H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.921 g/mol  logS: -5.0675  SlogP: 5.73779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162514  Sterimol/B1: 2.02787  Sterimol/B2: 3.20753  Sterimol/B3: 6.76822
  Sterimol/B4: 8.20491  Sterimol/L: 17.3155 
 
 Surface and Volume Properties
  Accessible surface: 659.841  Positive charged surface: 388.621  Negative charged surface: 271.221  Volume: 388
  Hydrophobic surface: 590.535  Hydrophilic surface: 69.306
 
 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.