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CHEMDIV-ZINC00637802

 MMsINC code: MMs00856182
Type: Neutral
Formula: C21H20FN5O2
SMILES:   Fc1ccc(cc1)Cn1c2c(nc1NCCc1ccccc1)N(C)C(=O)NC2=O
InChI:   InChI=1/C21H20FN5O2/c1-26-18-17(19(28)25-21(26)29)27(13-15-7-9-16(22)10-8-15)20(24-18)23-12-11-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,23,24)(H,25,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.422 g/mol  logS: -5.08477  SlogP: 3.29107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934447  Sterimol/B1: 2.4802  Sterimol/B2: 2.79502  Sterimol/B3: 4.85062
  Sterimol/B4: 10.7528  Sterimol/L: 15.9854 
 
 Surface and Volume Properties
  Accessible surface: 655.967  Positive charged surface: 406.207  Negative charged surface: 249.76  Volume: 363.25
  Hydrophobic surface: 508.199  Hydrophilic surface: 147.768
 
 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.