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IBS-ZINC05209825

 MMsINC code: MMs01931331
Type: Ionized
Formula: C14H18N3O2+
SMILES:   O(CC)c1ccccc1C(=O)NCCc1[nH+]c[nH]c1
InChI:   InChI=1/C14H17N3O2/c1-2-19-13-6-4-3-5-12(13)14(18)16-8-7-11-9-15-10-17-11/h3-6,9-10H,2,7-8H2,1H3,(H,15,17)(H,16,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.317 g/mol  logS: -2.47072  SlogP: 1.19997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272138  Sterimol/B1: 2.42948  Sterimol/B2: 2.74055  Sterimol/B3: 3.00552
  Sterimol/B4: 8.57128  Sterimol/L: 15.5536 
 
 Surface and Volume Properties
  Accessible surface: 518.962  Positive charged surface: 404.885  Negative charged surface: 114.077  Volume: 262
  Hydrophobic surface: 351.737  Hydrophilic surface: 167.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs01931330
IBS-ZINC05209825