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ENAMINE-ZINC06543300

 MMsINC code: MMs01669861
Type: Ionized
Formula: C21H26N3O+
SMILES:   O=C(Nc1ccc(cc1)CC)C([NH2+]CCc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C21H25N3O/c1-3-16-8-10-18(11-9-16)24-21(25)15(2)22-13-12-17-14-23-20-7-5-4-6-19(17)20/h4-11,14-15,22-23H,3,12-13H2,1-2H3,(H,24,25)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.459 g/mol  logS: -4.76514  SlogP: 2.86334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283016  Sterimol/B1: 2.63253  Sterimol/B2: 4.09738  Sterimol/B3: 4.33852
  Sterimol/B4: 4.67213  Sterimol/L: 22.018 
 
 Surface and Volume Properties
  Accessible surface: 661.755  Positive charged surface: 426.939  Negative charged surface: 230.222  Volume: 355.625
  Hydrophobic surface: 522.209  Hydrophilic surface: 139.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs01669860
ENAMINE-ZINC06543300