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PUBCHEM-ZINC02363702

 MMsINC code: MMs02885683
Type: Ionized
Formula: C22H32N5O2+
SMILES:   O1CCCC1C[NH+]1CCn2c(nc3cc(NC(=O)NC4CCCCC4)ccc23)C1
InChI:   InChI=1/C22H31N5O2/c28-22(23-16-5-2-1-3-6-16)24-17-8-9-20-19(13-17)25-21-15-26(10-11-27(20)21)14-18-7-4-12-29-18/h8-9,13,16,18H,1-7,10-12,14-15H2,(H2,23,24,28)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.531 g/mol  logS: -3.73578  SlogP: 2.6008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337777  Sterimol/B1: 2.54182  Sterimol/B2: 3.65168  Sterimol/B3: 4.27425
  Sterimol/B4: 6.69793  Sterimol/L: 22.4815 
 
 Surface and Volume Properties
  Accessible surface: 705.187  Positive charged surface: 562.186  Negative charged surface: 143.002  Volume: 398.25
  Hydrophobic surface: 600.421  Hydrophilic surface: 104.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02885682
PUBCHEM-ZINC02363702