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PUBCHEM-ZINC04186292

 MMsINC code: MMs03097192
Type: Neutral
Formula: C27H24Cl2N4O2
SMILES:   Clc1ccccc1N1CCN(CC1)C(=O)c1n(nc(c1)-c1cc(OC)ccc1)-c1cc(Cl)cc
c1
InChI:   InChI=1/C27H24Cl2N4O2/c1-35-22-9-4-6-19(16-22)24-18-26(33(30-24)21-8-5-7-20(28)17-21)27(34)32-14-12-31(13-15-32)25-11-3-2-10-23(25)29/h2-11,16-18H,12-15H2,1H3

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Potential Energy
Epot(MMFF94)=218.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.421 g/mol  logS: -7.51658  SlogP: 5.8171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730328  Sterimol/B1: 3.13679  Sterimol/B2: 3.7439  Sterimol/B3: 5.23103
  Sterimol/B4: 11.3001  Sterimol/L: 19.4244 
 
 Surface and Volume Properties
  Accessible surface: 784.208  Positive charged surface: 425.137  Negative charged surface: 359.072  Volume: 461.875
  Hydrophobic surface: 723.985  Hydrophilic surface: 60.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.