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IBS-ZINC02368623

 MMsINC code: MMs01845343
Type: Neutral
Formula: C21H24FN5O3
SMILES:   Fc1ccc(cc1)C(=O)Cn1c2c(nc1N1CCC(CC1)C)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C21H24FN5O3/c1-13-8-10-26(11-9-13)20-23-18-17(19(29)25(3)21(30)24(18)2)27(20)12-16(28)14-4-6-15(22)7-5-14/h4-7,13H,8-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.453 g/mol  logS: -4.88108  SlogP: 3.0496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837556  Sterimol/B1: 2.83559  Sterimol/B2: 3.53334  Sterimol/B3: 3.85638
  Sterimol/B4: 11.1358  Sterimol/L: 14.8603 
 
 Surface and Volume Properties
  Accessible surface: 651.625  Positive charged surface: 459.822  Negative charged surface: 191.803  Volume: 378.25
  Hydrophobic surface: 526.453  Hydrophilic surface: 125.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.