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CHEMDIV-ZINC02714241

 MMsINC code: MMs00885323
Type: Neutral
Formula: C24H23ClN4
SMILES:   Clc1cc(-n2cc(c3c2ncnc3NC2CCCC2)-c2ccccc2)ccc1C
InChI:   InChI=1/C24H23ClN4/c1-16-11-12-19(13-21(16)25)29-14-20(17-7-3-2-4-8-17)22-23(26-15-27-24(22)29)28-18-9-5-6-10-18/h2-4,7-8,11-15,18H,5-6,9-10H2,1H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.929 g/mol  logS: -7.91735  SlogP: 6.40382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566282  Sterimol/B1: 3.56913  Sterimol/B2: 3.85142  Sterimol/B3: 5.21588
  Sterimol/B4: 6.50101  Sterimol/L: 17.781 
 
 Surface and Volume Properties
  Accessible surface: 671.543  Positive charged surface: 407.456  Negative charged surface: 258.912  Volume: 394.625
  Hydrophobic surface: 610.803  Hydrophilic surface: 60.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.