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ANALYTICONDISCOVERY-ZINC04260211

 MMsINC code: MMs00034311
Type: Neutral
Formula: C21H27FN4O4
SMILES:   Fc1ccc(cc1)COC1CC2N(C1)C(=O)C1N(CCN(C1)C(=O)NC(C)C)C2=O
InChI:   InChI=1/C21H27FN4O4/c1-13(2)23-21(29)24-7-8-25-18(11-24)20(28)26-10-16(9-17(26)19(25)27)30-12-14-3-5-15(22)6-4-14/h3-6,13,16-18H,7-12H2,1-2H3,(H,23,29)/t16-,17+,18+/m1/s1

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Potential Energy
Epot(MMFF94)=105.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.469 g/mol  logS: -3.13973  SlogP: 1.2226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716317  Sterimol/B1: 2.4479  Sterimol/B2: 3.79869  Sterimol/B3: 5.54117
  Sterimol/B4: 7.17988  Sterimol/L: 18.7183 
 
 Surface and Volume Properties
  Accessible surface: 697.276  Positive charged surface: 473.665  Negative charged surface: 223.612  Volume: 385.125
  Hydrophobic surface: 550.805  Hydrophilic surface: 146.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.