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PUBCHEM-ZINC04602148

 MMsINC code: MMs03140472
Type: Neutral
Formula: C25H34N2O3
SMILES:   O(Cc1ccccc1)c1ccc(NC(=O)CCC(=O)NCC(CCCC)CC)cc1
InChI:   InChI=1/C25H34N2O3/c1-3-5-9-20(4-2)18-26-24(28)16-17-25(29)27-22-12-14-23(15-13-22)30-19-21-10-7-6-8-11-21/h6-8,10-15,20H,3-5,9,16-19H2,1-2H3,(H,26,28)(H,27,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.558 g/mol  logS: -6.13329  SlogP: 5.5833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200677  Sterimol/B1: 2.73246  Sterimol/B2: 2.83426  Sterimol/B3: 5.30872
  Sterimol/B4: 5.73362  Sterimol/L: 27.9203 
 
 Surface and Volume Properties
  Accessible surface: 805.435  Positive charged surface: 538.319  Negative charged surface: 267.117  Volume: 430.875
  Hydrophobic surface: 667.577  Hydrophilic surface: 137.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.