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PUBCHEM-ZINC02633245

 MMsINC code: MMs02907976
Type: Ionized
Formula: C18H26N3O+
SMILES:   O(C)c1ccc(cc1)C([NH+](C)C)CNCCc1ccncc1
InChI:   InChI=1/C18H25N3O/c1-21(2)18(16-4-6-17(22-3)7-5-16)14-20-13-10-15-8-11-19-12-9-15/h4-9,11-12,18,20H,10,13-14H2,1-3H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.426 g/mol  logS: -1.62049  SlogP: 1.20357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810083  Sterimol/B1: 2.16729  Sterimol/B2: 4.00655  Sterimol/B3: 5.57054
  Sterimol/B4: 6.27669  Sterimol/L: 18.218 
 
 Surface and Volume Properties
  Accessible surface: 603.032  Positive charged surface: 494.588  Negative charged surface: 108.443  Volume: 327.875
  Hydrophobic surface: 522.678  Hydrophilic surface: 80.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02907975
PUBCHEM-ZINC02633245