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PUBCHEM-ZINC02497690

 MMsINC code: MMs02889712
Type: Ionized
Formula: C17H18N3O+
SMILES:   O=C(Nc1ccccc1)C([NH3+])Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H17N3O/c18-15(17(21)20-13-6-2-1-3-7-13)10-12-11-19-16-9-5-4-8-14(12)16/h1-9,11,15,19H,10,18H2,(H,20,21)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.351 g/mol  logS: -3.37321  SlogP: 1.95957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446414  Sterimol/B1: 2.41721  Sterimol/B2: 4.04349  Sterimol/B3: 4.52839
  Sterimol/B4: 4.54664  Sterimol/L: 17.4562 
 
 Surface and Volume Properties
  Accessible surface: 536.713  Positive charged surface: 330.517  Negative charged surface: 203.437  Volume: 284.125
  Hydrophobic surface: 409.177  Hydrophilic surface: 127.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs02889711
PUBCHEM-ZINC02497690