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PUBCHEM-ZINC02860699

 MMsINC code: MMs02943847
Type: Ionized
Formula: C18H23N2O2+
SMILES:   O(CC)c1cc(ccc1OCC=C)C[NH2+]Cc1cccnc1
InChI:   InChI=1/C18H22N2O2/c1-3-10-22-17-8-7-15(11-18(17)21-4-2)12-20-14-16-6-5-9-19-13-16/h3,5-9,11,13,20H,1,4,10,12,14H2,2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.394 g/mol  logS: -2.53495  SlogP: 2.8415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822253  Sterimol/B1: 2.50102  Sterimol/B2: 3.88197  Sterimol/B3: 4.38211
  Sterimol/B4: 8.28689  Sterimol/L: 18.1894 
 
 Surface and Volume Properties
  Accessible surface: 630.931  Positive charged surface: 455.563  Negative charged surface: 175.368  Volume: 318.5
  Hydrophobic surface: 491.437  Hydrophilic surface: 139.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02943846
PUBCHEM-ZINC02860699