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PUBCHEM-ZINC05385832

 MMsINC code: MMs03254730
Type: Neutral
Formula: C25H30Cl2N8O5
SMILES:   Clc1cc(cc(Cl)c1N(Cc1nc2c(nc(nc2N)N)nc1)CC)C(=O)NC(CCC(OCC)=O
)C(OCC)=O
InChI:   InChI=1/C25H30Cl2N8O5/c1-4-35(12-14-11-30-22-19(31-14)21(28)33-25(29)34-22)20-15(26)9-13(10-16(20)27)23(37)32-17(24(38)40-6-3)7-8-18(36)39-5-2/h9-11,17H,4-8,12H2,1-3H3,(H,32,37)(H4,28,29,30,33,34)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 593.472 g/mol  logS: -6.52336  SlogP: 3.1887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0487992  Sterimol/B1: 2.97467  Sterimol/B2: 3.4144  Sterimol/B3: 6.28355
  Sterimol/B4: 11.7023  Sterimol/L: 23.5845 
 
 Surface and Volume Properties
  Accessible surface: 928.305  Positive charged surface: 596.548  Negative charged surface: 331.757  Volume: 515.75
  Hydrophobic surface: 530.619  Hydrophilic surface: 397.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.