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IBS-ZINC04844436

 MMsINC code: MMs01901271
Type: Ionized
Formula: C18H26N3O2+
SMILES:   OCC[NH+]1CCN(CC1)CC(=O)c1c2c([nH]c1C)cc(cc2)C
InChI:   InChI=1/C18H25N3O2/c1-13-3-4-15-16(11-13)19-14(2)18(15)17(23)12-21-7-5-20(6-8-21)9-10-22/h3-4,11,19,22H,5-10,12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.425 g/mol  logS: -2.48469  SlogP: 0.16024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052429  Sterimol/B1: 2.35133  Sterimol/B2: 3.73697  Sterimol/B3: 3.74383
  Sterimol/B4: 8.9929  Sterimol/L: 16.7954 
 
 Surface and Volume Properties
  Accessible surface: 596.295  Positive charged surface: 443.301  Negative charged surface: 148.461  Volume: 328.125
  Hydrophobic surface: 480.895  Hydrophilic surface: 115.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01901270
IBS-ZINC04844436