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PUBCHEM-ZINC03725677

 MMsINC code: MMs03057983
Type: Ionized
Formula: C21H29N2O2+
SMILES:   O(CC)c1cc(ccc1OC)C([NH+]1CCNCC1)c1ccc(cc1)C
InChI:   InChI=1/C21H28N2O2/c1-4-25-20-15-18(9-10-19(20)24-3)21(23-13-11-22-12-14-23)17-7-5-16(2)6-8-17/h5-10,15,21-22H,4,11-14H2,1-3H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.475 g/mol  logS: -3.81751  SlogP: 2.07532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30463  Sterimol/B1: 2.57836  Sterimol/B2: 6.08967  Sterimol/B3: 7.28301
  Sterimol/B4: 7.96591  Sterimol/L: 14.0254 
 
 Surface and Volume Properties
  Accessible surface: 656.731  Positive charged surface: 517.713  Negative charged surface: 139.017  Volume: 364.5
  Hydrophobic surface: 583.273  Hydrophilic surface: 73.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03057982
PUBCHEM-ZINC03725677