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PUBCHEM-ZINC00292086

 MMsINC code: MMs02650916
Type: Ionized
Formula: C19H25N2O+
SMILES:   Oc1ccc(cc1)C[NH+]1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C19H24N2O/c1-15-4-3-5-19(16(15)2)21-12-10-20(11-13-21)14-17-6-8-18(22)9-7-17/h3-9,22H,10-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.422 g/mol  logS: -3.37497  SlogP: 2.18054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803357  Sterimol/B1: 2.37883  Sterimol/B2: 3.41381  Sterimol/B3: 3.95805
  Sterimol/B4: 6.05117  Sterimol/L: 16.9452 
 
 Surface and Volume Properties
  Accessible surface: 567.695  Positive charged surface: 394.451  Negative charged surface: 173.244  Volume: 320.375
  Hydrophobic surface: 490.508  Hydrophilic surface: 77.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02650915
PUBCHEM-ZINC00292086