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PUBCHEM-ZINC05985238

 MMsINC code: MMs03477636
Type: Ionized
Formula: C22H33N3O2+2
SMILES:   O(CCC[NH+](C)C)c1cc2c(cc1OC)CC[NH2+]C2c1ncc(cc1)CC
InChI:   InChI=1/C22H31N3O2/c1-5-16-7-8-19(24-15-16)22-18-14-21(27-12-6-11-25(2)3)20(26-4)13-17(18)9-10-23-22/h7-8,13-15,22-23H,5-6,9-12H2,1-4H3/p+2/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.525 g/mol  logS: -2.79926  SlogP: 0.87034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950387  Sterimol/B1: 2.39818  Sterimol/B2: 3.35996  Sterimol/B3: 4.66461
  Sterimol/B4: 12.3639  Sterimol/L: 16.452 
 
 Surface and Volume Properties
  Accessible surface: 720.256  Positive charged surface: 620.374  Negative charged surface: 99.8818  Volume: 396.125
  Hydrophobic surface: 591.036  Hydrophilic surface: 129.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs03477635
PUBCHEM-ZINC05985238