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PUBCHEM-ZINC04777599

 MMsINC code: MMs03169983
Type: Ionized
Formula: C17H19N2O+
SMILES:   O(C)c1ccc(cc1)C[NH2+]Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H18N2O/c1-20-15-8-6-13(7-9-15)10-18-11-14-12-19-17-5-3-2-4-16(14)17/h2-9,12,18-19H,10-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.352 g/mol  logS: -3.20917  SlogP: 2.9729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881401  Sterimol/B1: 2.64904  Sterimol/B2: 3.06355  Sterimol/B3: 4.75748
  Sterimol/B4: 6.01667  Sterimol/L: 16.1603 
 
 Surface and Volume Properties
  Accessible surface: 545.088  Positive charged surface: 368.214  Negative charged surface: 172.758  Volume: 283.25
  Hydrophobic surface: 461.922  Hydrophilic surface: 83.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03169982
PUBCHEM-ZINC04777599