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PUBCHEM-ZINC03762051

 MMsINC code: MMs03073825
Type: Neutral
Formula: C25H26N2O2
SMILES:   OC(=O)C1CCN(CC1)C(c1ncccc1C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C25H26N2O2/c1-18-6-5-15-26-23(18)24(27-16-13-22(14-17-27)25(28)29)21-11-9-20(10-12-21)19-7-3-2-4-8-19/h2-12,15,22,24H,13-14,16-17H2,1H3,(H,28,29)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.495 g/mol  logS: -4.81056  SlogP: 5.03852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131953  Sterimol/B1: 2.00646  Sterimol/B2: 3.33122  Sterimol/B3: 6.70723
  Sterimol/B4: 9.76349  Sterimol/L: 17.4493 
 
 Surface and Volume Properties
  Accessible surface: 651.466  Positive charged surface: 401.16  Negative charged surface: 240.014  Volume: 390.5
  Hydrophobic surface: 559.984  Hydrophilic surface: 91.482
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.