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PUBCHEM-ZINC03725483

 MMsINC code: MMs03057831
Type: Ionized
Formula: C21H29N2O3+
SMILES:   O(CC)c1ccccc1C([NH+]1CCNCC1)c1cc(OC)ccc1OC
InChI:   InChI=1/C21H28N2O3/c1-4-26-20-8-6-5-7-17(20)21(23-13-11-22-12-14-23)18-15-16(24-2)9-10-19(18)25-3/h5-10,15,21-22H,4,11-14H2,1-3H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.474 g/mol  logS: -3.39397  SlogP: 1.7755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299848  Sterimol/B1: 2.14594  Sterimol/B2: 3.62924  Sterimol/B3: 7.58771
  Sterimol/B4: 8.18443  Sterimol/L: 13.5181 
 
 Surface and Volume Properties
  Accessible surface: 621.868  Positive charged surface: 495.492  Negative charged surface: 126.375  Volume: 373.625
  Hydrophobic surface: 556.198  Hydrophilic surface: 65.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03057830
PUBCHEM-ZINC03725483