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ANALYTICONDISCOVERY-ZINC04260144

 MMsINC code: MMs00034270
Type: Neutral
Formula: C21H27FN4O3
SMILES:   Fc1ccc(cc1)CC1NC(=O)C2N(CCN(C2)C(=O)NC2CCCCC2)C1=O
InChI:   InChI=1/C21H27FN4O3/c22-15-8-6-14(7-9-15)12-17-20(28)26-11-10-25(13-18(26)19(27)24-17)21(29)23-16-4-2-1-3-5-16/h6-9,16-18H,1-5,10-13H2,(H,23,29)(H,24,27)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.47 g/mol  logS: -3.63066  SlogP: 1.42167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455533  Sterimol/B1: 2.74669  Sterimol/B2: 3.55729  Sterimol/B3: 3.95053
  Sterimol/B4: 7.40685  Sterimol/L: 19.0554 
 
 Surface and Volume Properties
  Accessible surface: 652.055  Positive charged surface: 436.431  Negative charged surface: 215.624  Volume: 372.25
  Hydrophobic surface: 530.229  Hydrophilic surface: 121.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.