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OAKWOOD-ZINC04244746

 MMsINC code: MMs02549445
Type: Ionized
Formula: C15H19N2O3+
SMILES:   O(C)c1cc(cc(OC)c1O)C[NH2+]Cc1cccnc1
InChI:   InChI=1/C15H18N2O3/c1-19-13-6-12(7-14(20-2)15(13)18)10-17-9-11-4-3-5-16-8-11/h3-8,17-18H,9-10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.328 g/mol  logS: -1.34956  SlogP: 1.6008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999738  Sterimol/B1: 2.27844  Sterimol/B2: 3.26346  Sterimol/B3: 4.16317
  Sterimol/B4: 9.42946  Sterimol/L: 14.5296 
 
 Surface and Volume Properties
  Accessible surface: 543.542  Positive charged surface: 437.064  Negative charged surface: 106.478  Volume: 276
  Hydrophobic surface: 443.823  Hydrophilic surface: 99.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02549444
OAKWOOD-ZINC04244746