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BACHEM-ZINC00057507

 MMsINC code: MMs00482050
Type: Ionized
Formula: C13H17N2O2+
SMILES:   O(C(=O)C([NH3+])Cc1c2c([nH]c1)cccc2)CC
InChI:   InChI=1/C13H16N2O2/c1-2-17-13(16)11(14)7-9-8-15-12-6-4-3-5-10(9)12/h3-6,8,11,15H,2,7,14H2,1H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.291 g/mol  logS: -2.11216  SlogP: 0.88397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848464  Sterimol/B1: 2.59348  Sterimol/B2: 3.22154  Sterimol/B3: 4.15447
  Sterimol/B4: 6.02012  Sterimol/L: 14.2065 
 
 Surface and Volume Properties
  Accessible surface: 481.286  Positive charged surface: 330.529  Negative charged surface: 146.939  Volume: 237.625
  Hydrophobic surface: 328.538  Hydrophilic surface: 152.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00482049
BACHEM-ZINC00057507