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PUBCHEM-ZINC03745251

 MMsINC code: MMs03067993
Type: Neutral
Formula: C26H28N2O2
SMILES:   OC(=O)C1N(CCC1)C(c1ccc(cc1)-c1ccccc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C26H28N2O2/c1-27(2)23-16-14-22(15-17-23)25(28-18-6-9-24(28)26(29)30)21-12-10-20(11-13-21)19-7-4-3-5-8-19/h3-5,7-8,10-17,24-25H,6,9,18H2,1-2H3,(H,29,30)/t24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -5.92624  SlogP: 5.1535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127598  Sterimol/B1: 2.40247  Sterimol/B2: 3.11612  Sterimol/B3: 5.02006
  Sterimol/B4: 10.2999  Sterimol/L: 17.3144 
 
 Surface and Volume Properties
  Accessible surface: 674.334  Positive charged surface: 460.584  Negative charged surface: 206.441  Volume: 409.375
  Hydrophobic surface: 610.189  Hydrophilic surface: 64.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.