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ASINEX-ZINC04498098

 MMsINC code: MMs00343318
Type: Ionized
Formula: C17H22N3O3+
SMILES:   O(C)c1c(cccc1OC)C[NH2+]CCNC(=O)c1ccncc1
InChI:   InChI=1/C17H21N3O3/c1-22-15-5-3-4-14(16(15)23-2)12-19-10-11-20-17(21)13-6-8-18-9-7-13/h3-9,19H,10-12H2,1-2H3,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.381 g/mol  logS: -1.88408  SlogP: 0.8586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327822  Sterimol/B1: 2.32345  Sterimol/B2: 3.24652  Sterimol/B3: 4.37781
  Sterimol/B4: 5.94851  Sterimol/L: 18.8707 
 
 Surface and Volume Properties
  Accessible surface: 607.065  Positive charged surface: 481.608  Negative charged surface: 125.457  Volume: 316.875
  Hydrophobic surface: 515.102  Hydrophilic surface: 91.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00343317
ASINEX-ZINC04498098