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OAKWOOD-ZINC04244861

 MMsINC code: MMs02549567
Type: Ionized
Formula: C14H17N2O2+
SMILES:   O(C)c1cc(ccc1O)C[NH2+]Cc1cccnc1
InChI:   InChI=1/C14H16N2O2/c1-18-14-7-11(4-5-13(14)17)8-16-10-12-3-2-6-15-9-12/h2-7,9,16-17H,8,10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.302 g/mol  logS: -1.29918  SlogP: 1.5922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103781  Sterimol/B1: 2.15007  Sterimol/B2: 3.31695  Sterimol/B3: 3.93756
  Sterimol/B4: 7.13256  Sterimol/L: 14.2836 
 
 Surface and Volume Properties
  Accessible surface: 502.607  Positive charged surface: 374.957  Negative charged surface: 127.65  Volume: 250.75
  Hydrophobic surface: 407.573  Hydrophilic surface: 95.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02549566
OAKWOOD-ZINC04244861