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CHEMDIV-ZINC06901294

 MMsINC code: MMs01059207
Type: Neutral
Formula: C26H29FN2O2
SMILES:   Fc1cc(ccc1)Cn1c2c(ccc(c2)C)c(CNCCC=2CCCCC=2)c1C(O)=O
InChI:   InChI=1/C26H29FN2O2/c1-18-10-11-22-23(16-28-13-12-19-6-3-2-4-7-19)25(26(30)31)29(24(22)14-18)17-20-8-5-9-21(27)15-20/h5-6,8-11,14-15,28H,2-4,7,12-13,16-17H2,1H3,(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.528 g/mol  logS: -5.93576  SlogP: 6.34822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397069  Sterimol/B1: 2.43747  Sterimol/B2: 3.35343  Sterimol/B3: 3.90684
  Sterimol/B4: 10.2943  Sterimol/L: 19.7541 
 
 Surface and Volume Properties
  Accessible surface: 723.01  Positive charged surface: 467.548  Negative charged surface: 251.536  Volume: 421.75
  Hydrophobic surface: 613.659  Hydrophilic surface: 109.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.