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CHEMDIV-ZINC02714655

 MMsINC code: MMs00885381
Type: Neutral
Formula: C24H23ClN4
SMILES:   Clc1cc(-n2cc(c3c2ncnc3NC2CCCCC2)-c2ccccc2)ccc1
InChI:   InChI=1/C24H23ClN4/c25-18-10-7-13-20(14-18)29-15-21(17-8-3-1-4-9-17)22-23(26-16-27-24(22)29)28-19-11-5-2-6-12-19/h1,3-4,7-10,13-16,19H,2,5-6,11-12H2,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.929 g/mol  logS: -8.2721  SlogP: 6.4855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648486  Sterimol/B1: 2.32903  Sterimol/B2: 3.48472  Sterimol/B3: 3.66044
  Sterimol/B4: 9.95955  Sterimol/L: 17.7268 
 
 Surface and Volume Properties
  Accessible surface: 665.227  Positive charged surface: 401.262  Negative charged surface: 259.344  Volume: 389.625
  Hydrophobic surface: 607.858  Hydrophilic surface: 57.369
 
 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.