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PUBCHEM-ZINC06521976

 MMsINC code: MMs03780367
Type: Ionized
Formula: C22H31N4O+
SMILES:   O(C)c1c(cc(cc1C)C[NH+]1CCN(CC1)c1ncccc1NCC=C)C
InChI:   InChI=1/C22H30N4O/c1-5-8-23-20-7-6-9-24-22(20)26-12-10-25(11-13-26)16-19-14-17(2)21(27-4)18(3)15-19/h5-7,9,14-15,23H,1,8,10-13,16H2,2-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.517 g/mol  logS: -2.81966  SlogP: 2.47644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896307  Sterimol/B1: 2.26617  Sterimol/B2: 5.85421  Sterimol/B3: 6.55581
  Sterimol/B4: 7.03946  Sterimol/L: 18.4286 
 
 Surface and Volume Properties
  Accessible surface: 686.813  Positive charged surface: 530.458  Negative charged surface: 156.354  Volume: 395.25
  Hydrophobic surface: 584.535  Hydrophilic surface: 102.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs03780366
PUBCHEM-ZINC06521976