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PUBCHEM-ZINC03686953

 MMsINC code: MMs03041735
Type: Ionized
Formula: C23H31N2O2+
SMILES:   O(CCCC)c1ccc(cc1)-c1[nH]c2c(cc(OC)cc2)c1CCCC[NH3+]
InChI:   InChI=1/C23H30N2O2/c1-3-4-15-27-18-10-8-17(9-11-18)23-20(7-5-6-14-24)21-16-19(26-2)12-13-22(21)25-23/h8-13,16,25H,3-7,14-15,24H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.513 g/mol  logS: -5.32046  SlogP: 4.58697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423461  Sterimol/B1: 3.04564  Sterimol/B2: 4.43738  Sterimol/B3: 4.54114
  Sterimol/B4: 8.46959  Sterimol/L: 21.8944 
 
 Surface and Volume Properties
  Accessible surface: 732.474  Positive charged surface: 569.658  Negative charged surface: 158.434  Volume: 396.125
  Hydrophobic surface: 591.255  Hydrophilic surface: 141.219
 
 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:


MMs03041734
PUBCHEM-ZINC03686953