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PUBCHEM-ZINC02016585

 MMsINC code: MMs02852580
Type: Ionized
Formula: C17H18N3O2+
SMILES:   O(C(=O)c1ccc(N)cc1)c1cc2c([nH]cc2CC[NH3+])cc1
InChI:   InChI=1/C17H17N3O2/c18-8-7-12-10-20-16-6-5-14(9-15(12)16)22-17(21)11-1-3-13(19)4-2-11/h1-6,9-10,20H,7-8,18-19H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.35 g/mol  logS: -3.21172  SlogP: 1.75367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543113  Sterimol/B1: 2.45828  Sterimol/B2: 4.80519  Sterimol/B3: 4.92451
  Sterimol/B4: 6.36901  Sterimol/L: 16.3599 
 
 Surface and Volume Properties
  Accessible surface: 571.487  Positive charged surface: 388.9  Negative charged surface: 177.728  Volume: 292.375
  Hydrophobic surface: 347.785  Hydrophilic surface: 223.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs02852579
PUBCHEM-ZINC02016585