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PUBCHEM-ZINC03231515

 MMsINC code: MMs03008868
Type: Neutral
Formula: C29H27Cl2N3O3
SMILES:   Clc1ccccc1N1CCN(CC1)C(=O)Cc1c2cc(OC)ccc2n(C(=O)c2ccc(Cl)cc2)
c1C
InChI:   InChI=1/C29H27Cl2N3O3/c1-19-23(18-28(35)33-15-13-32(14-16-33)27-6-4-3-5-25(27)31)24-17-22(37-2)11-12-26(24)34(19)29(36)20-7-9-21(30)10-8-20/h3-12,17H,13-16,18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=214.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.459 g/mol  logS: -7.52855  SlogP: 5.84489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528928  Sterimol/B1: 3.79456  Sterimol/B2: 4.7735  Sterimol/B3: 5.03729
  Sterimol/B4: 10.1021  Sterimol/L: 20.2172 
 
 Surface and Volume Properties
  Accessible surface: 831.402  Positive charged surface: 460.374  Negative charged surface: 368.268  Volume: 492.625
  Hydrophobic surface: 760.773  Hydrophilic surface: 70.629
 
 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.