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CHEMBRIDGE-ZINC02903417

 MMsINC code: MMs00739730
Type: Ionized
Formula: C19H23N2O2+
SMILES:   O(C)c1ccc(OC)cc1C[NH2+]CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H22N2O2/c1-22-16-7-8-19(23-2)15(11-16)12-20-10-9-14-13-21-18-6-4-3-5-17(14)18/h3-8,11,13,20-21H,9-10,12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.405 g/mol  logS: -3.32102  SlogP: 2.75757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361813  Sterimol/B1: 2.76255  Sterimol/B2: 3.42605  Sterimol/B3: 3.87264
  Sterimol/B4: 6.15025  Sterimol/L: 18.7725 
 
 Surface and Volume Properties
  Accessible surface: 605.402  Positive charged surface: 446.874  Negative charged surface: 154.165  Volume: 323.625
  Hydrophobic surface: 526.72  Hydrophilic surface: 78.682
 
 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:


MMs00739729
CHEMBRIDGE-ZINC02903417