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PUBCHEM-ZINC06026687

 MMsINC code: MMs03501592
Type: Ionized
Formula: C18H20N3O+
SMILES:   O(CC)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ccncc1
InChI:   InChI=1/C18H19N3O/c1-2-22-13-3-4-16-15(11-13)14-7-10-20-17(18(14)21-16)12-5-8-19-9-6-12/h3-6,8-9,11,17,20-21H,2,7,10H2,1H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.378 g/mol  logS: -2.61503  SlogP: 2.26597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596558  Sterimol/B1: 3.6847  Sterimol/B2: 3.74058  Sterimol/B3: 4.3463
  Sterimol/B4: 5.34431  Sterimol/L: 17.1744 
 
 Surface and Volume Properties
  Accessible surface: 565.638  Positive charged surface: 429.894  Negative charged surface: 129.796  Volume: 297.625
  Hydrophobic surface: 463.403  Hydrophilic surface: 102.235
 
 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:


MMs03501591
PUBCHEM-ZINC06026687