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PUBCHEM-ZINC05162865

 MMsINC code: MMs03218398
Type: Ionized
Formula: C18H20N3O2+
SMILES:   OCC[NH2+]CCNC(=O)c1c2nc3c(cc2ccc1)cccc3
InChI:   InChI=1/C18H19N3O2/c22-11-10-19-8-9-20-18(23)15-6-3-5-14-12-13-4-1-2-7-16(13)21-17(14)15/h1-7,12,19,22H,8-11H2,(H,20,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.377 g/mol  logS: -3.50624  SlogP: 0.6735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289726  Sterimol/B1: 2.71792  Sterimol/B2: 3.11191  Sterimol/B3: 3.5706
  Sterimol/B4: 9.66829  Sterimol/L: 15.9731 
 
 Surface and Volume Properties
  Accessible surface: 576.721  Positive charged surface: 391.854  Negative charged surface: 174.315  Volume: 310.25
  Hydrophobic surface: 450.421  Hydrophilic surface: 126.3
 
 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:


MMs03218397
PUBCHEM-ZINC05162865