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PUBCHEM-ZINC06871754

 MMsINC code: MMs03885195
Type: Ionized
Formula: C19H19N2O3+
SMILES:   o1c(ccc1C[NH2+]Cc1ncccc1)-c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C19H18N2O3/c1-23-19(22)15-7-5-14(6-8-15)18-10-9-17(24-18)13-20-12-16-4-2-3-11-21-16/h2-11,20H,12-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.372 g/mol  logS: -4.29215  SlogP: 2.9246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596602  Sterimol/B1: 2.91675  Sterimol/B2: 3.78057  Sterimol/B3: 4.08625
  Sterimol/B4: 7.84247  Sterimol/L: 18.5713 
 
 Surface and Volume Properties
  Accessible surface: 626.484  Positive charged surface: 431.352  Negative charged surface: 195.133  Volume: 322.125
  Hydrophobic surface: 552.123  Hydrophilic surface: 74.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03885194
PUBCHEM-ZINC06871754