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CHEMDIV-ZINC06782456

 MMsINC code: MMs01022437
Type: Ionized
Formula: C22H28FN4O2+
SMILES:   Fc1cc2N(CC(=O)NCCC[NH+]3CCCCC3C)C(=O)c3n(-c2cc1)ccc3
InChI:   InChI=1/C22H27FN4O2/c1-16-6-2-3-11-25(16)12-5-10-24-21(28)15-27-20-14-17(23)8-9-18(20)26-13-4-7-19(26)22(27)29/h4,7-9,13-14,16H,2-3,5-6,10-12,15H2,1H3,(H,24,28)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.49 g/mol  logS: -3.54157  SlogP: 1.5402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346983  Sterimol/B1: 2.59018  Sterimol/B2: 3.12535  Sterimol/B3: 4.49689
  Sterimol/B4: 8.26589  Sterimol/L: 18.6763 
 
 Surface and Volume Properties
  Accessible surface: 685.807  Positive charged surface: 449.267  Negative charged surface: 236.541  Volume: 391
  Hydrophobic surface: 558.556  Hydrophilic surface: 127.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01022436
CHEMDIV-ZINC06782456