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PUBCHEM-ZINC00738765

 MMsINC code: MMs02734786
Type: Neutral
Formula: C26H34N4O4
SMILES:   O(C(=O)c1ccc(NC(=O)Nc2ccc(N3CCN(CC3)C(=O)C(CC)CC)cc2)cc1)CC
InChI:   InChI=1/C26H34N4O4/c1-4-19(5-2)24(31)30-17-15-29(16-18-30)23-13-11-22(12-14-23)28-26(33)27-21-9-7-20(8-10-21)25(32)34-6-3/h7-14,19H,4-6,15-18H2,1-3H3,(H2,27,28,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.582 g/mol  logS: -5.54516  SlogP: 4.5921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263418  Sterimol/B1: 2.05449  Sterimol/B2: 4.90709  Sterimol/B3: 5.97489
  Sterimol/B4: 7.25726  Sterimol/L: 22.6161 
 
 Surface and Volume Properties
  Accessible surface: 810.197  Positive charged surface: 558.675  Negative charged surface: 251.522  Volume: 460.25
  Hydrophobic surface: 614.837  Hydrophilic surface: 195.36
 
 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: 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.