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NCID-ZINC05614713

 MMsINC code: MMs02480506
Type: Neutral
Formula: C27H32Cl2N4O4
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(NC=O)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O
CC)=O
InChI:   InChI=1/C27H32Cl2N4O4/c1-2-37-27(36)25(16-20-17-30-23-6-4-3-5-22(20)23)32-26(35)24(31-18-34)15-19-7-9-21(10-8-19)33(13-11-28)14-12-29/h3-10,17-18,24-25,30H,2,11-16H2,1H3,(H,31,34)(H,32,35)/t24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 547.483 g/mol  logS: -5.97395  SlogP: 3.39954  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0983128  Sterimol/B1: 2.57168  Sterimol/B2: 5.83127  Sterimol/B3: 5.90933
  Sterimol/B4: 11.7679  Sterimol/L: 19.7054 
 
 Surface and Volume Properties
  Accessible surface: 874.411  Positive charged surface: 511.049  Negative charged surface: 359.181  Volume: 510.125
  Hydrophobic surface: 555.376  Hydrophilic surface: 319.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.