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AURORAFEINCHEMIE-ZINC05164478

 MMsINC code: MMs00472600
Type: Neutral
Formula: C23H20FN3O3
SMILES:   Fc1ccc(N2C(=O)C3C(C4N(CCC4)C34c3cc(ccc3NC4=O)C)C2=O)cc1
InChI:   InChI=1/C23H20FN3O3/c1-12-4-9-16-15(11-12)23(22(30)25-16)19-18(17-3-2-10-26(17)23)20(28)27(21(19)29)14-7-5-13(24)6-8-14/h4-9,11,17-19H,2-3,10H2,1H3,(H,25,30)/t17-,18+,19-,23+/m0/s1

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Potential Energy
Epot(MMFF94)=171.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.429 g/mol  logS: -5.01693  SlogP: 2.87682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219376  Sterimol/B1: 2.2065  Sterimol/B2: 4.03259  Sterimol/B3: 4.64728
  Sterimol/B4: 9.33907  Sterimol/L: 13.8842 
 
 Surface and Volume Properties
  Accessible surface: 564.328  Positive charged surface: 327.086  Negative charged surface: 237.242  Volume: 354.625
  Hydrophobic surface: 454.509  Hydrophilic surface: 109.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.