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ASINEX-ZINC00063773

 MMsINC code: MMs00067650
Type: Ionized
Formula: C17H24N3O+
SMILES:   O(C)c1cc2nc(N3CC[NH+](CC3)CC)cc(c2cc1)C
InChI:   InChI=1/C17H23N3O/c1-4-19-7-9-20(10-8-19)17-11-13(2)15-6-5-14(21-3)12-16(15)18-17/h5-6,11-12H,4,7-10H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.399 g/mol  logS: -3.08594  SlogP: 1.27662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340018  Sterimol/B1: 2.62468  Sterimol/B2: 4.19756  Sterimol/B3: 4.53595
  Sterimol/B4: 6.21455  Sterimol/L: 17.1512 
 
 Surface and Volume Properties
  Accessible surface: 560.96  Positive charged surface: 440.141  Negative charged surface: 115.341  Volume: 301.25
  Hydrophobic surface: 475.544  Hydrophilic surface: 85.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00067649
ASINEX-ZINC00063773