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PUBCHEM-ZINC05647806

 MMsINC code: MMs03334612
Type: Neutral
Formula: C25H33N3O3
SMILES:   O(CCN1CCCC1)c1ccc(cc1)CC(NC(=O)c1ccccc1)C(=O)NCCC
InChI:   InChI=1/C25H33N3O3/c1-2-14-26-25(30)23(27-24(29)21-8-4-3-5-9-21)19-20-10-12-22(13-11-20)31-18-17-28-15-6-7-16-28/h3-5,8-13,23H,2,6-7,14-19H2,1H3,(H,26,30)(H,27,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -4.56258  SlogP: 3.02847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478515  Sterimol/B1: 2.54371  Sterimol/B2: 3.68527  Sterimol/B3: 3.78884
  Sterimol/B4: 13.0076  Sterimol/L: 20.6722 
 
 Surface and Volume Properties
  Accessible surface: 794.689  Positive charged surface: 553.21  Negative charged surface: 241.479  Volume: 434.25
  Hydrophobic surface: 700.075  Hydrophilic surface: 94.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03334613
PUBCHEM-ZINC05647806