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PUBCHEM-ZINC06350527

 MMsINC code: MMs03680507
Type: Ionized
Formula: C20H29N3O2+2
SMILES:   O(CC)c1cc(ccc1OC)C([NH+]1CCC[NH2+]CC1)c1ncccc1
InChI:   InChI=1/C20H27N3O2/c1-3-25-19-15-16(8-9-18(19)24-2)20(17-7-4-5-11-22-17)23-13-6-10-21-12-14-23/h4-5,7-9,11,15,20-21H,3,6,10,12-14H2,1-2H3/p+2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.471 g/mol  logS: -2.41575  SlogP: 0.5258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260329  Sterimol/B1: 2.53189  Sterimol/B2: 3.616  Sterimol/B3: 7.76739
  Sterimol/B4: 8.33904  Sterimol/L: 14.462 
 
 Surface and Volume Properties
  Accessible surface: 636.59  Positive charged surface: 527.841  Negative charged surface: 108.749  Volume: 362.625
  Hydrophobic surface: 544.008  Hydrophilic surface: 92.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs03680506
PUBCHEM-ZINC06350527