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CHEMBRIDGE-ZINC00275230

 MMsINC code: MMs00599965
Type: Ionized
Formula: C19H25N2O+
SMILES:   O(CC)c1cc(ccc1)C[NH+]1CCCCC1c1cccnc1
InChI:   InChI=1/C19H24N2O/c1-2-22-18-9-5-7-16(13-18)15-21-12-4-3-10-19(21)17-8-6-11-20-14-17/h5-9,11,13-14,19H,2-4,10,12,15H2,1H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.422 g/mol  logS: -2.87344  SlogP: 3.1523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103694  Sterimol/B1: 2.86811  Sterimol/B2: 5.24777  Sterimol/B3: 5.32481
  Sterimol/B4: 5.72387  Sterimol/L: 16.088 
 
 Surface and Volume Properties
  Accessible surface: 579.012  Positive charged surface: 427.319  Negative charged surface: 151.693  Volume: 322.375
  Hydrophobic surface: 523.451  Hydrophilic surface: 55.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00599964
CHEMBRIDGE-ZINC00275230