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PUBCHEM-ZINC06246842

 MMsINC code: MMs03636525
Type: Ionized
Formula: C20H28N3O2+
SMILES:   O(CC)c1cc(ccc1OC)C([NH+]1CCNCC1)Cc1ncccc1
InChI:   InChI=1/C20H27N3O2/c1-3-25-20-14-16(7-8-19(20)24-2)18(23-12-10-21-11-13-23)15-17-6-4-5-9-22-17/h4-9,14,18,21H,3,10-13,15H2,1-2H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.463 g/mol  logS: -2.29984  SlogP: 1.35627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322416  Sterimol/B1: 2.40304  Sterimol/B2: 4.82844  Sterimol/B3: 7.39725
  Sterimol/B4: 7.70923  Sterimol/L: 14.3349 
 
 Surface and Volume Properties
  Accessible surface: 632.177  Positive charged surface: 519.004  Negative charged surface: 113.174  Volume: 359.125
  Hydrophobic surface: 548.412  Hydrophilic surface: 83.765
 
 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:


MMs03636524
PUBCHEM-ZINC06246842