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NCID-ZINC05581983

 MMsINC code: MMs02478066
Type: Neutral
Formula: C26H26ClN3O4
SMILES:   ClCC1c2c3c(cccc3)c(NC)cc2N(C1)C(=O)c1[nH]c2c(cc(OC)c(OC)c2OC
)c1
InChI:   InChI=1/C26H26ClN3O4/c1-28-18-11-20-22(17-8-6-5-7-16(17)18)15(12-27)13-30(20)26(31)19-9-14-10-21(32-2)24(33-3)25(34-4)23(14)29-19/h5-11,15,28-29H,12-13H2,1-4H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.964 g/mol  logS: -6.34089  SlogP: 5.3714  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0213564  Sterimol/B1: 2.26815  Sterimol/B2: 3.17892  Sterimol/B3: 3.43527
  Sterimol/B4: 10.1817  Sterimol/L: 19.6289 
 
 Surface and Volume Properties
  Accessible surface: 736.2  Positive charged surface: 509.67  Negative charged surface: 210.346  Volume: 441.875
  Hydrophobic surface: 610.509  Hydrophilic surface: 125.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.