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PUBCHEM-ZINC04054549

 MMsINC code: MMs03088578
Type: Ionized
Formula: C16H21N2O+
SMILES:   O(CC[NH2+]Cc1ccncc1)c1ccc(cc1)CC
InChI:   InChI=1/C16H20N2O/c1-2-14-3-5-16(6-4-14)19-12-11-18-13-15-7-9-17-10-8-15/h3-10,18H,2,11-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.357 g/mol  logS: -2.67671  SlogP: 2.05277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512967  Sterimol/B1: 3.02398  Sterimol/B2: 4.10251  Sterimol/B3: 4.47897
  Sterimol/B4: 5.05649  Sterimol/L: 17.3868 
 
 Surface and Volume Properties
  Accessible surface: 553.796  Positive charged surface: 414.264  Negative charged surface: 139.532  Volume: 281.875
  Hydrophobic surface: 481.355  Hydrophilic surface: 72.441
 
 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:


MMs03088577
PUBCHEM-ZINC04054549