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IFLAB-ZINC04518111

 MMsINC code: MMs02057474
Type: Neutral
Formula: C22H24ClN5O
SMILES:   Clc1ccccc1NC(=O)N(Cc1n2CCCCCc2nn1)c1ccc(cc1)C
InChI:   InChI=1/C22H24ClN5O/c1-16-10-12-17(13-11-16)28(22(29)24-19-8-5-4-7-18(19)23)15-21-26-25-20-9-3-2-6-14-27(20)21/h4-5,7-8,10-13H,2-3,6,9,14-15H2,1H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8108 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: 0.125102  Sterimol/B1: 2.0676  Sterimol/B2: 3.28985  Sterimol/B3: 5.09716
  Sterimol/B4: 10.3113  Sterimol/L: 16.2981 
 
 Surface and Volume Properties
  Accessible surface: 654.525  Positive charged surface: 394.35  Negative charged surface: 260.175  Volume: 387.375
  Hydrophobic surface: 588.128  Hydrophilic surface: 66.397
 
 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.