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CHEMDIV-ZINC04733393

 MMsINC code: MMs00945748
Type: Neutral
Formula: C28H29ClN4O4
SMILES:   Clc1cc(N2CCN(CC2)C(=O)C2c3c(cc(OC)c(OC)c3)C(=O)N(C)C2c2cccnc
2)ccc1
InChI:   InChI=1/C28H29ClN4O4/c1-31-26(18-6-5-9-30-17-18)25(21-15-23(36-2)24(37-3)16-22(21)27(31)34)28(35)33-12-10-32(11-13-33)20-8-4-7-19(29)14-20/h4-9,14-17,25-26H,10-13H2,1-3H3/t25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.017 g/mol  logS: -4.76543  SlogP: 4.107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183116  Sterimol/B1: 2.45957  Sterimol/B2: 2.88534  Sterimol/B3: 7.87002
  Sterimol/B4: 8.98752  Sterimol/L: 18.6578 
 
 Surface and Volume Properties
  Accessible surface: 791.107  Positive charged surface: 543.148  Negative charged surface: 247.96  Volume: 477.375
  Hydrophobic surface: 700.052  Hydrophilic surface: 91.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.