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IBS-ZINC06645699

 MMsINC code: MMs01959193
Type: Ionized
Formula: C20H25N2O2+
SMILES:   O(C(C)C)c1ccc(cc1OC)C(C[NH3+])c1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H24N2O2/c1-13(2)24-19-9-8-14(10-20(19)23-3)16(11-21)17-12-22-18-7-5-4-6-15(17)18/h4-10,12-13,16,22H,11,21H2,1-3H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.432 g/mol  logS: -3.77442  SlogP: 3.3375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277577  Sterimol/B1: 4.50014  Sterimol/B2: 4.93497  Sterimol/B3: 5.0762
  Sterimol/B4: 7.11314  Sterimol/L: 13.9868 
 
 Surface and Volume Properties
  Accessible surface: 604.273  Positive charged surface: 442.627  Negative charged surface: 156.719  Volume: 342.625
  Hydrophobic surface: 445.432  Hydrophilic surface: 158.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01959192
IBS-ZINC06645699