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CHEMDIV-ZINC06913457

 MMsINC code: MMs01060120
Type: Neutral
Formula: C26H29FN2O
SMILES:   Fc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NCCC=2CCCCC=2)c(C)c1C
InChI:   InChI=1/C26H29FN2O/c1-18-19(2)29(17-21-8-11-23(27)12-9-21)25-13-10-22(16-24(18)25)26(30)28-15-14-20-6-4-3-5-7-20/h6,8-13,16H,3-5,7,14-15,17H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.529 g/mol  logS: -6.21901  SlogP: 6.33224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411662  Sterimol/B1: 2.31427  Sterimol/B2: 2.73707  Sterimol/B3: 4.84901
  Sterimol/B4: 9.64211  Sterimol/L: 20.5808 
 
 Surface and Volume Properties
  Accessible surface: 718.661  Positive charged surface: 447.666  Negative charged surface: 265.189  Volume: 414.25
  Hydrophobic surface: 647.609  Hydrophilic surface: 71.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.