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PUBCHEM-ZINC05831533

 MMsINC code: MMs03405865
Type: Ionized
Formula: C22H33N2O2+
SMILES:   Oc1ccc(cc1)C(NCCCC)C([NH2+]CCCC)c1ccc(O)cc1
InChI:   InChI=1/C22H32N2O2/c1-3-5-15-23-21(17-7-11-19(25)12-8-17)22(24-16-6-4-2)18-9-13-20(26)14-10-18/h7-14,21-26H,3-6,15-16H2,1-2H3/p+1/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.518 g/mol  logS: -4.00033  SlogP: 3.8244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260923  Sterimol/B1: 2.30017  Sterimol/B2: 6.46125  Sterimol/B3: 6.58648
  Sterimol/B4: 7.69668  Sterimol/L: 18.2795 
 
 Surface and Volume Properties
  Accessible surface: 696.084  Positive charged surface: 507.112  Negative charged surface: 188.971  Volume: 391.375
  Hydrophobic surface: 542.393  Hydrophilic surface: 153.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03405864
PUBCHEM-ZINC05831533