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COMGENEX-ZINC05074516

MMsINC code: MMs01173234

Type: Ionized
Formula: C21H27FN5O+
SMILES:   Fc1cc(ccc1)C(=O)N1Cc2c(nc(nc2N2CC[NH+](CC2)CC)C)CC1
InChI:   InChI=1/C21H26FN5O/c1-3-25-9-11-26(12-10-25)20-18-14-27(8-7-19(18)23-15(2)24-20)21(28)16-5-4-6-17(22)13-16/h4-6,13H,3,7-12,14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.479 g/mol  logS: -3.30806  SlogP: 1.11379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128287  Sterimol/B1: 2.9647  Sterimol/B2: 3.62914  Sterimol/B3: 3.8913
  Sterimol/B4: 8.79324  Sterimol/L: 14.7437 
 
 Surface and Volume Properties
  Accessible surface: 619.446  Positive charged surface: 445.751  Negative charged surface: 173.695  Volume: 373.375
  Hydrophobic surface: 506.933  Hydrophilic surface: 112.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs01173233
COMGENEX-ZINC05074516