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ANALYTICONDISCOVERY-ZINC03842090

 MMsINC code: MMs00028875
Type: Neutral
Formula: C21H21FN4O3
SMILES:   Fc1ccc(N2C(=O)C3N(CCC3NC2=O)C(=O)c2ccc(N(C)C)cc2)cc1
InChI:   InChI=1/C21H21FN4O3/c1-24(2)15-7-3-13(4-8-15)19(27)25-12-11-17-18(25)20(28)26(21(29)23-17)16-9-5-14(22)6-10-16/h3-10,17-18H,11-12H2,1-2H3,(H,23,29)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.422 g/mol  logS: -4.26583  SlogP: 2.2312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874933  Sterimol/B1: 3.50129  Sterimol/B2: 3.903  Sterimol/B3: 4.62607
  Sterimol/B4: 6.42984  Sterimol/L: 17.7929 
 
 Surface and Volume Properties
  Accessible surface: 627.316  Positive charged surface: 407.026  Negative charged surface: 220.291  Volume: 358.25
  Hydrophobic surface: 517.093  Hydrophilic surface: 110.223
 
 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.