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PUBCHEM-ZINC03740986

 MMsINC code: MMs03066635
Type: Ionized
Formula: C22H29N2O2+
SMILES:   O(C)c1cc(ccc1OC)-c1[nH]c2c(cccc2CC)c1CCCC[NH3+]
InChI:   InChI=1/C22H28N2O2/c1-4-15-8-7-10-18-17(9-5-6-13-23)22(24-21(15)18)16-11-12-19(25-2)20(14-16)26-3/h7-8,10-12,14,24H,4-6,9,13,23H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.486 g/mol  logS: -4.95195  SlogP: 3.97904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210957  Sterimol/B1: 2.53723  Sterimol/B2: 3.99287  Sterimol/B3: 5.43389
  Sterimol/B4: 10.6032  Sterimol/L: 15.3851 
 
 Surface and Volume Properties
  Accessible surface: 683.729  Positive charged surface: 547.284  Negative charged surface: 132.284  Volume: 375
  Hydrophobic surface: 554.781  Hydrophilic surface: 128.948
 
 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:


MMs03066634
PUBCHEM-ZINC03740986