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NCID-ZINC01726577

 MMsINC code: MMs02350291
Type: Ionized
Formula: C22H31N2O+
SMILES:   Oc1c(cc(cc1C[NH+]1CCN(CC1)C)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C22H30N2O/c1-22(2,3)19-14-18(16-24-12-10-23(4)11-13-24)21(25)20(15-19)17-8-6-5-7-9-17/h5-9,14-15,25H,10-13,16H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.503 g/mol  logS: -5.36268  SlogP: 2.9534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128022  Sterimol/B1: 2.14779  Sterimol/B2: 2.39855  Sterimol/B3: 5.43755
  Sterimol/B4: 10.9269  Sterimol/L: 15.831 
 
 Surface and Volume Properties
  Accessible surface: 649.364  Positive charged surface: 505.945  Negative charged surface: 142.871  Volume: 371.875
  Hydrophobic surface: 565.58  Hydrophilic surface: 83.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02350290
NCID-ZINC01726577