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IBS-ZINC02308391

 MMsINC code: MMs01828897
Type: Neutral
Formula: C23H22ClN5O
SMILES:   Clc1ccc(-n2c3nc4c(nc3c(C(=O)NC3CCCCC3)c2N)cccc4)cc1
InChI:   InChI=1/C23H22ClN5O/c24-14-10-12-16(13-11-14)29-21(25)19(23(30)26-15-6-2-1-3-7-15)20-22(29)28-18-9-5-4-8-17(18)27-20/h4-5,8-13,15H,1-3,6-7,25H2,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.916 g/mol  logS: -6.75397  SlogP: 4.8718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568658  Sterimol/B1: 2.56183  Sterimol/B2: 3.56998  Sterimol/B3: 4.15796
  Sterimol/B4: 12.291  Sterimol/L: 17.38 
 
 Surface and Volume Properties
  Accessible surface: 695.248  Positive charged surface: 406.622  Negative charged surface: 288.626  Volume: 389.5
  Hydrophobic surface: 581.709  Hydrophilic surface: 113.539
 
 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.