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NCID-ZINC05925063

 MMsINC code: MMs02511991
Type: Neutral
Formula: C25H24ClN3O6
SMILES:   ClCC1c2c3cc([nH]c3ccc2N(C1)C(=O)c1[nH]c2c(cc(OC)c(OC)c2OC)c1
)C(OC)=O
InChI:   InChI=1/C25H24ClN3O6/c1-32-19-8-12-7-16(28-21(12)23(34-3)22(19)33-2)24(30)29-11-13(10-26)20-14-9-17(25(31)35-4)27-15(14)5-6-18(20)29/h5-9,13,27-28H,10-11H2,1-4H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.935 g/mol  logS: -5.4911  SlogP: 4.4444  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0180349  Sterimol/B1: 2.88334  Sterimol/B2: 3.20217  Sterimol/B3: 3.84859
  Sterimol/B4: 7.65481  Sterimol/L: 22.9817 
 
 Surface and Volume Properties
  Accessible surface: 773.007  Positive charged surface: 524.004  Negative charged surface: 237.342  Volume: 442.75
  Hydrophobic surface: 583.908  Hydrophilic surface: 189.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.