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IBS-ZINC02247699

 MMsINC code: MMs01814614
Type: Neutral
Formula: C23H22ClN5O
SMILES:   Clc1ccccc1Cn1c2nc3c(nc2c(C(=O)NC2CCCC2)c1N)cccc3
InChI:   InChI=1/C23H22ClN5O/c24-16-10-4-1-7-14(16)13-29-21(25)19(23(30)26-15-8-2-3-9-15)20-22(29)28-18-12-6-5-11-17(18)27-20/h1,4-7,10-12,15H,2-3,8-9,13,25H2,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.916 g/mol  logS: -6.18279  SlogP: 4.8072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147064  Sterimol/B1: 2.48664  Sterimol/B2: 3.38858  Sterimol/B3: 5.40508
  Sterimol/B4: 11.991  Sterimol/L: 14.7562 
 
 Surface and Volume Properties
  Accessible surface: 668.836  Positive charged surface: 406.322  Negative charged surface: 262.515  Volume: 390.5
  Hydrophobic surface: 551.633  Hydrophilic surface: 117.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.