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PUBCHEM-ZINC04672830

 MMsINC code: MMs03151669
Type: Neutral
Formula: C26H34N2O3
SMILES:   O(CCc1ccccc1)c1ccc(NC(=O)CCC(=O)NC2CCCC(C)C2C)cc1
InChI:   InChI=1/C26H34N2O3/c1-19-7-6-10-24(20(19)2)28-26(30)16-15-25(29)27-22-11-13-23(14-12-22)31-18-17-21-8-4-3-5-9-21/h3-5,8-9,11-14,19-20,24H,6-7,10,15-18H2,1-2H3,(H,27,29)(H,28,30)/t19-,20+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.569 g/mol  logS: -5.59126  SlogP: 4.96767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315479  Sterimol/B1: 2.40942  Sterimol/B2: 3.36847  Sterimol/B3: 4.88435
  Sterimol/B4: 6.05334  Sterimol/L: 24.8488 
 
 Surface and Volume Properties
  Accessible surface: 788.914  Positive charged surface: 526.217  Negative charged surface: 262.697  Volume: 435.75
  Hydrophobic surface: 675.524  Hydrophilic surface: 113.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.