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PUBCHEM-ZINC03689867

 MMsINC code: MMs03043300
Type: Ionized
Formula: C22H30N3O+
SMILES:   O(C)c1cc(c2[nH]c(-c3ccc(N(C)C)cc3)c(c2c1)CCCC[NH3+])C
InChI:   InChI=1/C22H29N3O/c1-15-13-18(26-4)14-20-19(7-5-6-12-23)22(24-21(15)20)16-8-10-17(11-9-16)25(2)3/h8-11,13-14,24H,5-7,12,23H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.502 g/mol  logS: -4.31376  SlogP: 3.78249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734743  Sterimol/B1: 2.03366  Sterimol/B2: 2.73249  Sterimol/B3: 4.49943
  Sterimol/B4: 10.8331  Sterimol/L: 18.08 
 
 Surface and Volume Properties
  Accessible surface: 690.495  Positive charged surface: 564.226  Negative charged surface: 121.66  Volume: 378.875
  Hydrophobic surface: 584.782  Hydrophilic surface: 105.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03043299
PUBCHEM-ZINC03689867