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COMGENEX-ZINC00700053

 MMsINC code: MMs01125229
Type: Neutral
Formula: C21H24FN5O3
SMILES:   Fc1ccc(cc1)CN(C(=O)c1nccnc1)CCC(=O)N1CCC(CC1)C(=O)N
InChI:   InChI=1/C21H24FN5O3/c22-17-3-1-15(2-4-17)14-27(21(30)18-13-24-8-9-25-18)12-7-19(28)26-10-5-16(6-11-26)20(23)29/h1-4,8-9,13,16H,5-7,10-12,14H2,(H2,23,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.453 g/mol  logS: -1.66046  SlogP: 1.6385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867802  Sterimol/B1: 2.97383  Sterimol/B2: 4.39432  Sterimol/B3: 4.61885
  Sterimol/B4: 6.3874  Sterimol/L: 18.6041 
 
 Surface and Volume Properties
  Accessible surface: 654.128  Positive charged surface: 453.48  Negative charged surface: 200.648  Volume: 379.875
  Hydrophobic surface: 480.827  Hydrophilic surface: 173.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.