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NCID-ZINC05582477

 MMsINC code: MMs02478176
Type: Neutral
Formula: C25H25ClN4O6
SMILES:   ClCC1c2c3c([nH]c(c3)C(OC)=O)c(N)cc2N(C1)C(=O)c1[nH]c2c(cc(OC
)c(OC)c2OC)c1
InChI:   InChI=1/C25H25ClN4O6/c1-33-18-6-11-5-15(28-20(11)23(35-3)22(18)34-2)24(31)30-10-12(9-26)19-13-7-16(25(32)36-4)29-21(13)14(27)8-17(19)30/h5-8,12,28-29H,9-10,27H2,1-4H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.95 g/mol  logS: -5.21198  SlogP: 4.0266  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0175793  Sterimol/B1: 3.14127  Sterimol/B2: 3.45761  Sterimol/B3: 3.86868
  Sterimol/B4: 7.88536  Sterimol/L: 22.9199 
 
 Surface and Volume Properties
  Accessible surface: 777.457  Positive charged surface: 542.906  Negative charged surface: 223.702  Volume: 453.875
  Hydrophobic surface: 542.603  Hydrophilic surface: 234.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.