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NCID-ZINC01758871

 MMsINC code: MMs02366189
Type: Ionized
Formula: C17H15N2O+
SMILES:   o1c(ccc1-c1ccccc1)-c1ccc(cc1)C(=[NH2+])N
InChI:   InChI=1/C17H14N2O/c18-17(19)14-8-6-13(7-9-14)16-11-10-15(20-16)12-4-2-1-3-5-12/h1-11H,(H3,18,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.32 g/mol  logS: -6.20238  SlogP: 2.078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135629  Sterimol/B1: 2.86312  Sterimol/B2: 2.86811  Sterimol/B3: 4.03462
  Sterimol/B4: 5.60401  Sterimol/L: 16.8199 
 
 Surface and Volume Properties
  Accessible surface: 519.626  Positive charged surface: 310.662  Negative charged surface: 208.963  Volume: 269.875
  Hydrophobic surface: 395.454  Hydrophilic surface: 124.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02366188
NCID-ZINC01758871