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PUBCHEM-ZINC05849510

 MMsINC code: MMs03415907
Type: Ionized
Formula: C17H21N2O+
SMILES:   O1C2=CC([NH+](C)C)C=CC2=Cc2c1cc(N(C)C)cc2
InChI:   InChI=1/C17H20N2O/c1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14/h5-11,14H,1-4H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.368 g/mol  logS: -3.42022  SlogP: 1.4952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292516  Sterimol/B1: 2.49399  Sterimol/B2: 3.56249  Sterimol/B3: 4.16538
  Sterimol/B4: 4.7436  Sterimol/L: 16.295 
 
 Surface and Volume Properties
  Accessible surface: 528.184  Positive charged surface: 426.678  Negative charged surface: 96.5712  Volume: 285.75
  Hydrophobic surface: 459.256  Hydrophilic surface: 68.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03415906
PUBCHEM-ZINC05849510