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PUBCHEM-ZINC03616424

 MMsINC code: MMs03023221
Type: Ionized
Formula: C21H30NO2+
SMILES:   O(c1ccccc1OC(C[NH+](CCC)CCC)C)c1ccccc1
InChI:   InChI=1/C21H29NO2/c1-4-15-22(16-5-2)17-18(3)23-20-13-9-10-14-21(20)24-19-11-7-6-8-12-19/h6-14,18H,4-5,15-17H2,1-3H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.476 g/mol  logS: -4.47664  SlogP: 3.9511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.513929  Sterimol/B1: 2.82113  Sterimol/B2: 4.90062  Sterimol/B3: 6.11084
  Sterimol/B4: 7.8165  Sterimol/L: 13.1226 
 
 Surface and Volume Properties
  Accessible surface: 591.884  Positive charged surface: 420.844  Negative charged surface: 171.04  Volume: 364
  Hydrophobic surface: 524.338  Hydrophilic surface: 67.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03023220
PUBCHEM-ZINC03616424