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ASINEX-ZINC04498117

 MMsINC code: MMs00343341
Type: Ionized
Formula: C17H22N3O2+
SMILES:   O(CC)c1ccc(cc1)C[NH2+]CCNC(=O)c1ccncc1
InChI:   InChI=1/C17H21N3O2/c1-2-22-16-5-3-14(4-6-16)13-19-11-12-20-17(21)15-7-9-18-10-8-15/h3-10,19H,2,11-13H2,1H3,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.382 g/mol  logS: -2.16091  SlogP: 1.2401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234678  Sterimol/B1: 2.38181  Sterimol/B2: 3.52962  Sterimol/B3: 4.12847
  Sterimol/B4: 4.20219  Sterimol/L: 21.2231 
 
 Surface and Volume Properties
  Accessible surface: 610.418  Positive charged surface: 451.354  Negative charged surface: 159.064  Volume: 308.25
  Hydrophobic surface: 490.603  Hydrophilic surface: 119.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00343340
ASINEX-ZINC04498117