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PUBCHEM-ZINC03688258

 MMsINC code: MMs03042613
Type: Ionized
Formula: C22H29N2O2+
SMILES:   O(C)c1ccc(OC)cc1-c1[nH]c2c(c1CCCC[NH3+])c(cc(c2)C)C
InChI:   InChI=1/C22H28N2O2/c1-14-11-15(2)21-17(7-5-6-10-23)22(24-19(21)12-14)18-13-16(25-3)8-9-20(18)26-4/h8-9,11-13,24H,5-7,10,23H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.486 g/mol  logS: -5.2241  SlogP: 4.03351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229537  Sterimol/B1: 2.9504  Sterimol/B2: 3.86581  Sterimol/B3: 6.99762
  Sterimol/B4: 9.1886  Sterimol/L: 15.8086 
 
 Surface and Volume Properties
  Accessible surface: 679.582  Positive charged surface: 532.95  Negative charged surface: 142.073  Volume: 375.375
  Hydrophobic surface: 564.698  Hydrophilic surface: 114.884
 
 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:


MMs03042612
PUBCHEM-ZINC03688258