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CHEMDIV-ZINC07003554

MMsINC code: MMs01070148

Type: Neutral
Formula: C22H24FN5O2
SMILES:   Fc1cc(-n2nc(c3c2nc(cc3C(=O)NCCCN2CCCC2=O)C)C)ccc1
InChI:   InChI=1/C22H24FN5O2/c1-14-12-18(22(30)24-9-5-11-27-10-4-8-19(27)29)20-15(2)26-28(21(20)25-14)17-7-3-6-16(23)13-17/h3,6-7,12-13H,4-5,8-11H2,1-2H3,(H,24,30)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.9316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.465 g/mol  logS: -4.93316  SlogP: 2.91874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386758  Sterimol/B1: 1.969  Sterimol/B2: 3.18116  Sterimol/B3: 4.49139
  Sterimol/B4: 9.14044  Sterimol/L: 21.1757 
 
 Surface and Volume Properties
  Accessible surface: 704.513  Positive charged surface: 454.723  Negative charged surface: 244.137  Volume: 385.5
  Hydrophobic surface: 622.392  Hydrophilic surface: 82.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.