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ASINEX-ZINC04858983

 MMsINC code: MMs00386351
Type: Neutral
Formula: C22H20ClN5O
SMILES:   Clc1ccccc1NC(=O)N(Cc1cccnc1)CCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H20ClN5O/c23-17-7-1-2-8-18(17)27-22(29)28(15-16-6-5-12-24-14-16)13-11-21-25-19-9-3-4-10-20(19)26-21/h1-10,12,14H,11,13,15H2,(H,25,26)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.889 g/mol  logS: -4.64714  SlogP: 5.15447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865607  Sterimol/B1: 3.68707  Sterimol/B2: 4.66565  Sterimol/B3: 4.95741
  Sterimol/B4: 7.39848  Sterimol/L: 18.1731 
 
 Surface and Volume Properties
  Accessible surface: 684.039  Positive charged surface: 397.899  Negative charged surface: 286.14  Volume: 377.625
  Hydrophobic surface: 597.176  Hydrophilic surface: 86.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.