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CHEMBRIDGE-ZINC04179241

 MMsINC code: MMs00764836
Type: Neutral
Formula: C25H30N2O3
SMILES:   OC(=O)C1CCCCC1C(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H30N2O3/c28-24(21-13-7-8-14-22(21)25(29)30)27-17-15-26(16-18-27)23(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,21-23H,7-8,13-18H2,(H,29,30)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.526 g/mol  logS: -4.33127  SlogP: 3.9067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132114  Sterimol/B1: 2.27774  Sterimol/B2: 3.4134  Sterimol/B3: 5.88799
  Sterimol/B4: 9.33609  Sterimol/L: 15.339 
 
 Surface and Volume Properties
  Accessible surface: 664.649  Positive charged surface: 449.389  Negative charged surface: 215.26  Volume: 404.375
  Hydrophobic surface: 573.681  Hydrophilic surface: 90.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.