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IFLAB-ZINC04330432

 MMsINC code: MMs02042339
Type: Ionized
Formula: C22H29N4O4+
SMILES:   O1CCOc2c1cc(NC(=O)C(=O)NCC([NH+](C)C)c1ccc(N(C)C)cc1)cc2
InChI:   InChI=1/C22H28N4O4/c1-25(2)17-8-5-15(6-9-17)18(26(3)4)14-23-21(27)22(28)24-16-7-10-19-20(13-16)30-12-11-29-19/h5-10,13,18H,11-12,14H2,1-4H3,(H,23,27)(H,24,28)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -3.57795  SlogP: 0.5598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389671  Sterimol/B1: 2.40886  Sterimol/B2: 2.45549  Sterimol/B3: 5.05082
  Sterimol/B4: 6.70919  Sterimol/L: 23.0781 
 
 Surface and Volume Properties
  Accessible surface: 714.447  Positive charged surface: 572.303  Negative charged surface: 142.144  Volume: 408.375
  Hydrophobic surface: 575.736  Hydrophilic surface: 138.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02042338
IFLAB-ZINC04330432