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PUBCHEM-ZINC01853323

 MMsINC code: MMs02826957
Type: Ionized
Formula: C23H34N3O+
SMILES:   O(CC[NH+](C(C)C)C(C)C)c1ccc(N\C(=N/CC)\c2ccccc2)cc1
InChI:   InChI=1/C23H33N3O/c1-6-24-23(20-10-8-7-9-11-20)25-21-12-14-22(15-13-21)27-17-16-26(18(2)3)19(4)5/h7-15,18-19H,6,16-17H2,1-5H3,(H,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.545 g/mol  logS: -5.00957  SlogP: 3.6457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602455  Sterimol/B1: 2.53624  Sterimol/B2: 3.70903  Sterimol/B3: 4.11297
  Sterimol/B4: 9.30097  Sterimol/L: 18.6642 
 
 Surface and Volume Properties
  Accessible surface: 708.095  Positive charged surface: 495.391  Negative charged surface: 212.705  Volume: 411.75
  Hydrophobic surface: 601.168  Hydrophilic surface: 106.927
 
 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:


MMs02826956
PUBCHEM-ZINC01853323