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CHEMDIV-ZINC06913447

 MMsINC code: MMs01060118
Type: Neutral
Formula: C27H27FN2O
SMILES:   Fc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NCC(C)c2ccccc2)c(C)c1C
InChI:   InChI=1/C27H27FN2O/c1-18(22-7-5-4-6-8-22)16-29-27(31)23-11-14-26-25(15-23)19(2)20(3)30(26)17-21-9-12-24(28)13-10-21/h4-15,18H,16-17H2,1-3H3,(H,29,31)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.524 g/mol  logS: -6.2828  SlogP: 6.24544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451473  Sterimol/B1: 2.28575  Sterimol/B2: 2.93902  Sterimol/B3: 4.67027
  Sterimol/B4: 9.6537  Sterimol/L: 20.5651 
 
 Surface and Volume Properties
  Accessible surface: 722.869  Positive charged surface: 403.233  Negative charged surface: 313.83  Volume: 418.75
  Hydrophobic surface: 648.219  Hydrophilic surface: 74.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.