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PUBCHEM-ZINC04212485

 MMsINC code: MMs03101536
Type: Neutral
Formula: C28H30Cl2N4O3
SMILES:   Clc1cc(ccc1Cl)C(=O)Nc1cc(C(=O)NC(C)C)c(N2CCN(CC2)c2ccccc2OC)
cc1
InChI:   InChI=1/C28H30Cl2N4O3/c1-18(2)31-28(36)21-17-20(32-27(35)19-8-10-22(29)23(30)16-19)9-11-24(21)33-12-14-34(15-13-33)25-6-4-5-7-26(25)37-3/h4-11,16-18H,12-15H2,1-3H3,(H,31,36)(H,32,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=265.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 541.479 g/mol  logS: -7.47238  SlogP: 5.7191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331788  Sterimol/B1: 2.03726  Sterimol/B2: 3.13695  Sterimol/B3: 5.23061
  Sterimol/B4: 11.4818  Sterimol/L: 23.422 
 
 Surface and Volume Properties
  Accessible surface: 857.16  Positive charged surface: 520.566  Negative charged surface: 336.594  Volume: 500.5
  Hydrophobic surface: 734.25  Hydrophilic surface: 122.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.