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PUBCHEM-ZINC03687041

 MMsINC code: MMs03041803
Type: Ionized
Formula: C22H29N2O2+
SMILES:   O(C)c1c(cccc1OC)-c1[nH]c2c(cc(cc2)CC)c1CCCC[NH3+]
InChI:   InChI=1/C22H28N2O2/c1-4-15-11-12-19-18(14-15)16(8-5-6-13-23)21(24-19)17-9-7-10-20(25-2)22(17)26-3/h7,9-12,14,24H,4-6,8,13,23H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.486 g/mol  logS: -5.2654  SlogP: 3.97904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097685  Sterimol/B1: 3.35646  Sterimol/B2: 4.59676  Sterimol/B3: 4.64767
  Sterimol/B4: 9.17999  Sterimol/L: 17.4601 
 
 Surface and Volume Properties
  Accessible surface: 673.955  Positive charged surface: 530.642  Negative charged surface: 138.454  Volume: 375.375
  Hydrophobic surface: 539.072  Hydrophilic surface: 134.883
 
 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:


MMs03041802
PUBCHEM-ZINC03687041