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CHEMBLOCK-ZINC01432846

 MMsINC code: MMs00524680
Type: Neutral
Formula: C20H20FN3O3
SMILES:   Fc1ccc(NC(=O)CC2N(CCNC2=O)C(=O)c2cc(ccc2)C)cc1
InChI:   InChI=1/C20H20FN3O3/c1-13-3-2-4-14(11-13)20(27)24-10-9-22-19(26)17(24)12-18(25)23-16-7-5-15(21)6-8-16/h2-8,11,17H,9-10,12H2,1H3,(H,22,26)(H,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.396 g/mol  logS: -4.39368  SlogP: 2.10352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922984  Sterimol/B1: 2.28546  Sterimol/B2: 3.34388  Sterimol/B3: 4.36665
  Sterimol/B4: 11.1867  Sterimol/L: 15.0041 
 
 Surface and Volume Properties
  Accessible surface: 605.336  Positive charged surface: 367.417  Negative charged surface: 237.919  Volume: 338.75
  Hydrophobic surface: 498.246  Hydrophilic surface: 107.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.