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ENAMINE-ZINC03353894

 MMsINC code: MMs01391341
Type: Neutral
Formula: C23H27FN4O2
SMILES:   Fc1cc(NC(=O)CN2c3c(N=C(N(CCC)CCC)C2=O)cccc3)c(cc1)C
InChI:   InChI=1/C23H27FN4O2/c1-4-12-27(13-5-2)22-23(30)28(20-9-7-6-8-18(20)26-22)15-21(29)25-19-14-17(24)11-10-16(19)3/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.493 g/mol  logS: -5.33053  SlogP: 4.27142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854696  Sterimol/B1: 4.12213  Sterimol/B2: 4.39505  Sterimol/B3: 6.6204
  Sterimol/B4: 6.91299  Sterimol/L: 18.2365 
 
 Surface and Volume Properties
  Accessible surface: 702.94  Positive charged surface: 453.58  Negative charged surface: 249.36  Volume: 399
  Hydrophobic surface: 599.579  Hydrophilic surface: 103.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.