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ENAMINE-ZINC02638439

MMsINC code: MMs01267218

Type: Neutral
Formula: C21H21FN4O2
SMILES:   Fc1ccc(N2CCN(CC2)C(=O)CCC=2NC(=O)c3c(N=2)cccc3)cc1
InChI:   InChI=1/C21H21FN4O2/c22-15-5-7-16(8-6-15)25-11-13-26(14-12-25)20(27)10-9-19-23-18-4-2-1-3-17(18)21(28)24-19/h1-8H,9-14H2,(H,23,24,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=124.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.423 g/mol  logS: -4.18744  SlogP: 2.7281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344441  Sterimol/B1: 3.07175  Sterimol/B2: 3.33907  Sterimol/B3: 3.89023
  Sterimol/B4: 7.37517  Sterimol/L: 18.9534 
 
 Surface and Volume Properties
  Accessible surface: 638.09  Positive charged surface: 402.998  Negative charged surface: 235.092  Volume: 351.875
  Hydrophobic surface: 517.613  Hydrophilic surface: 120.477
 
 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.