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PUBCHEM-ZINC00736821

 MMsINC code: MMs02734562
Type: Neutral
Formula: C26H27ClN4O3
SMILES:   Clc1ccc(OCC(=O)Nc2cc(C(=O)NCc3cccnc3)c(N3CCCCC3)cc2)cc1
InChI:   InChI=1/C26H27ClN4O3/c27-20-6-9-22(10-7-20)34-18-25(32)30-21-8-11-24(31-13-2-1-3-14-31)23(15-21)26(33)29-17-19-5-4-12-28-16-19/h4-12,15-16H,1-3,13-14,17-18H2,(H,29,33)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.98 g/mol  logS: -5.50343  SlogP: 4.9392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044681  Sterimol/B1: 2.79896  Sterimol/B2: 3.01613  Sterimol/B3: 4.70865
  Sterimol/B4: 12.9218  Sterimol/L: 20.8114 
 
 Surface and Volume Properties
  Accessible surface: 806.193  Positive charged surface: 520.85  Negative charged surface: 285.343  Volume: 451.625
  Hydrophobic surface: 696.835  Hydrophilic surface: 109.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.