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PUBCHEM-ZINC03718425

MMsINC code: MMs03055962

Type: Neutral
Formula: C25H26F2N2O
SMILES:   Fc1cc(F)ccc1C(N1CCCNCC1)c1cc(OCc2ccccc2)ccc1
InChI:   InChI=1/C25H26F2N2O/c26-21-10-11-23(24(27)17-21)25(29-14-5-12-28-13-15-29)20-8-4-9-22(16-20)30-18-19-6-2-1-3-7-19/h1-4,6-11,16-17,25,28H,5,12-15,18H2/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=117.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.492 g/mol  logS: -5.55002  SlogP: 5.2904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783758  Sterimol/B1: 2.43871  Sterimol/B2: 5.48512  Sterimol/B3: 5.97299
  Sterimol/B4: 7.07928  Sterimol/L: 18.2972 
 
 Surface and Volume Properties
  Accessible surface: 673.932  Positive charged surface: 420.449  Negative charged surface: 253.483  Volume: 395
  Hydrophobic surface: 642.498  Hydrophilic surface: 31.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1

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Ions/Tautomers related molecules


MMs03055963
PUBCHEM-ZINC03718425