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CHEMDIV-ZINC03657269

 MMsINC code: MMs00915259
Type: Neutral
Formula: C23H27FN2O3
SMILES:   Fc1ccc(cc1)C1N(CCOC)C(=O)c2c(cccc2)C1C(=O)NCCCC
InChI:   InChI=1/C23H27FN2O3/c1-3-4-13-25-22(27)20-18-7-5-6-8-19(18)23(28)26(14-15-29-2)21(20)16-9-11-17(24)12-10-16/h5-12,20-21H,3-4,13-15H2,1-2H3,(H,25,27)/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.478 g/mol  logS: -4.90574  SlogP: 3.7646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889651  Sterimol/B1: 3.03077  Sterimol/B2: 4.30472  Sterimol/B3: 6.8231
  Sterimol/B4: 7.6347  Sterimol/L: 17.5213 
 
 Surface and Volume Properties
  Accessible surface: 659.923  Positive charged surface: 448.005  Negative charged surface: 211.917  Volume: 384.625
  Hydrophobic surface: 595.78  Hydrophilic surface: 64.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.