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PUBCHEM-ZINC04186275

 MMsINC code: MMs03097187
Type: Neutral
Formula: C28H26Cl2N4O3
SMILES:   Clc1cc(-n2nc(cc2C(=O)N2CCN(CC2)c2ccc(OC)cc2)-c2cc(OC)ccc2)cc
c1Cl
InChI:   InChI=1/C28H26Cl2N4O3/c1-36-22-9-6-20(7-10-22)32-12-14-33(15-13-32)28(35)27-18-26(19-4-3-5-23(16-19)37-2)31-34(27)21-8-11-24(29)25(30)17-21/h3-11,16-18H,12-15H2,1-2H3

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Potential Energy
Epot(MMFF94)=241.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.447 g/mol  logS: -7.56696  SlogP: 5.8257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071622  Sterimol/B1: 2.71906  Sterimol/B2: 4.42751  Sterimol/B3: 6.29876
  Sterimol/B4: 11.1853  Sterimol/L: 21.4668 
 
 Surface and Volume Properties
  Accessible surface: 836.437  Positive charged surface: 497.777  Negative charged surface: 338.66  Volume: 484.125
  Hydrophobic surface: 768.178  Hydrophilic surface: 68.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.