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CHEMDIV-ZINC02191838

 MMsINC code: MMs00871477
Type: Neutral
Formula: C27H24ClN3O4
SMILES:   Clc1cc(NC(=O)c2cc(NC(=O)CCCCCN3C(=O)c4c(cccc4)C3=O)ccc2)ccc1
InChI:   InChI=1/C27H24ClN3O4/c28-19-9-7-11-21(17-19)30-25(33)18-8-6-10-20(16-18)29-24(32)14-2-1-5-15-31-26(34)22-12-3-4-13-23(22)27(31)35/h3-4,6-13,16-17H,1-2,5,14-15H2,(H,29,32)(H,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.959 g/mol  logS: -7.12267  SlogP: 5.3874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304224  Sterimol/B1: 3.79279  Sterimol/B2: 4.073  Sterimol/B3: 4.36445
  Sterimol/B4: 9.7084  Sterimol/L: 21.774 
 
 Surface and Volume Properties
  Accessible surface: 825.482  Positive charged surface: 451.213  Negative charged surface: 374.269  Volume: 451.625
  Hydrophobic surface: 669.261  Hydrophilic surface: 156.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.