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ENAMINE-ZINC03223979

 MMsINC code: MMs01315061
Type: Neutral
Formula: C27H25FN2O4
SMILES:   Fc1cc(N(C(=O)c2ccc(OCCCC)cc2)CCN2C(=O)c3c(cccc3)C2=O)ccc1
InChI:   InChI=1/C27H25FN2O4/c1-2-3-17-34-22-13-11-19(12-14-22)25(31)29(21-8-6-7-20(28)18-21)15-16-30-26(32)23-9-4-5-10-24(23)27(30)33/h4-14,18H,2-3,15-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.505 g/mol  logS: -6.98263  SlogP: 4.9476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242318  Sterimol/B1: 2.66842  Sterimol/B2: 3.29956  Sterimol/B3: 5.43652
  Sterimol/B4: 9.40061  Sterimol/L: 19.4996 
 
 Surface and Volume Properties
  Accessible surface: 737.116  Positive charged surface: 432.34  Negative charged surface: 304.776  Volume: 429.625
  Hydrophobic surface: 630.122  Hydrophilic surface: 106.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.