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PUBCHEM-ZINC03690226

 MMsINC code: MMs03043490
Type: Ionized
Formula: C20H25N2O2+
SMILES:   O(C)c1cccc(OC)c1-c1[nH]c2c(cccc2)c1CCCC[NH3+]
InChI:   InChI=1/C20H24N2O2/c1-23-17-11-7-12-18(24-2)19(17)20-15(9-5-6-13-21)14-8-3-4-10-16(14)22-20/h3-4,7-8,10-12,22H,5-6,9,13,21H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.432 g/mol  logS: -4.27626  SlogP: 3.41667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.445454  Sterimol/B1: 2.21597  Sterimol/B2: 4.908  Sterimol/B3: 9.05002
  Sterimol/B4: 9.45257  Sterimol/L: 13.1878 
 
 Surface and Volume Properties
  Accessible surface: 625.075  Positive charged surface: 488.005  Negative charged surface: 132.501  Volume: 340
  Hydrophobic surface: 523.875  Hydrophilic surface: 101.2
 
 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:


MMs03043489
PUBCHEM-ZINC03690226