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CHEMDIV-ZINC07003600

 MMsINC code: MMs01070163
Type: Ionized
Formula: C22H27FN5O+
SMILES:   Fc1cc(-n2nc(c3c2nc(cc3C(=O)NCC2[NH+](CCC2)CC)C)C)ccc1
InChI:   InChI=1/C22H26FN5O/c1-4-27-10-6-9-18(27)13-24-22(29)19-11-14(2)25-21-20(19)15(3)26-28(21)17-8-5-7-16(23)12-17/h5,7-8,11-12,18H,4,6,9-10,13H2,1-3H3,(H,24,29)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.49 g/mol  logS: -5.18537  SlogP: 1.97344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050087  Sterimol/B1: 2.47298  Sterimol/B2: 4.56277  Sterimol/B3: 6.2176
  Sterimol/B4: 6.53807  Sterimol/L: 20.4077 
 
 Surface and Volume Properties
  Accessible surface: 696.251  Positive charged surface: 461.125  Negative charged surface: 230.333  Volume: 390.625
  Hydrophobic surface: 617.942  Hydrophilic surface: 78.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01070162
CHEMDIV-ZINC07003600