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PUBCHEM-ZINC06223437

 MMsINC code: MMs03618497
Type: Ionized
Formula: C18H20N3O+
SMILES:   O(CC)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ncccc1
InChI:   InChI=1/C18H19N3O/c1-2-22-12-6-7-15-14(11-12)13-8-10-20-18(17(13)21-15)16-5-3-4-9-19-16/h3-7,9,11,18,20-21H,2,8,10H2,1H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.378 g/mol  logS: -2.76795  SlogP: 2.26597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611976  Sterimol/B1: 3.58124  Sterimol/B2: 4.0233  Sterimol/B3: 4.73522
  Sterimol/B4: 5.48685  Sterimol/L: 16.7744 
 
 Surface and Volume Properties
  Accessible surface: 557.897  Positive charged surface: 408.651  Negative charged surface: 143.293  Volume: 298
  Hydrophobic surface: 474.55  Hydrophilic surface: 83.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03618496
PUBCHEM-ZINC06223437