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PUBCHEM-ZINC02136132

 MMsINC code: MMs02875258
Type: Ionized
Formula: C16H17N2O2+
SMILES:   O(N=C=O)Cc1cc(ccc1)-c1cc(ccc1)CC[NH3+]
InChI:   InChI=1/C16H16N2O2/c17-8-7-13-3-1-5-15(9-13)16-6-2-4-14(10-16)11-20-18-12-19/h1-6,9-10H,7-8,11,17H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.324 g/mol  logS: -3.52039  SlogP: 2.17177  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149711  Sterimol/B1: 2.55636  Sterimol/B2: 3.14986  Sterimol/B3: 6.7381
  Sterimol/B4: 7.61105  Sterimol/L: 14.9466 
 
 Surface and Volume Properties
  Accessible surface: 557.76  Positive charged surface: 370.156  Negative charged surface: 182.207  Volume: 273.75
  Hydrophobic surface: 355.254  Hydrophilic surface: 202.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02875257
PUBCHEM-ZINC02136132