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COMGENEX-ZINC04921398

 MMsINC code: MMs01169150
Type: Neutral
Formula: C24H27FN4O2
SMILES:   Fc1cc(-n2nc(C)c(-c3ccccc3)c2NC(=O)CCC(=O)NCC(C)C)ccc1
InChI:   InChI=1/C24H27FN4O2/c1-16(2)15-26-21(30)12-13-22(31)27-24-23(18-8-5-4-6-9-18)17(3)28-29(24)20-11-7-10-19(25)14-20/h4-11,14,16H,12-13,15H2,1-3H3,(H,26,30)(H,27,31)

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Potential Energy
Epot(MMFF94)=108.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.504 g/mol  logS: -5.75405  SlogP: 4.47772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779922  Sterimol/B1: 2.60463  Sterimol/B2: 5.21731  Sterimol/B3: 5.33437
  Sterimol/B4: 9.77789  Sterimol/L: 18.1589 
 
 Surface and Volume Properties
  Accessible surface: 743.838  Positive charged surface: 458.415  Negative charged surface: 285.423  Volume: 416.125
  Hydrophobic surface: 623.145  Hydrophilic surface: 120.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.