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PUBCHEM-ZINC02032066

 MMsINC code: MMs02859121
Type: Ionized
Formula: C17H18NO2+
SMILES:   o1c2c(cc1-c1ccccc1)c(C[NH+](C)C)c(O)cc2
InChI:   InChI=1/C17H17NO2/c1-18(2)11-14-13-10-17(12-6-4-3-5-7-12)20-16(13)9-8-15(14)19/h3-10,19H,11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.336 g/mol  logS: -4.7105  SlogP: 2.7163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041056  Sterimol/B1: 1.99988  Sterimol/B2: 3.26401  Sterimol/B3: 4.80682
  Sterimol/B4: 6.53766  Sterimol/L: 15.6953 
 
 Surface and Volume Properties
  Accessible surface: 517.9  Positive charged surface: 363.585  Negative charged surface: 150.918  Volume: 275.875
  Hydrophobic surface: 432.067  Hydrophilic surface: 85.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02859120
PUBCHEM-ZINC02032066