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PUBCHEM-ZINC04132789

 MMsINC code: MMs03093508
Type: Ionized
Formula: C19H19N2O3+
SMILES:   O1c2cc(ccc2OC1)C[NH2+]CC1=Cc2c(NC1=O)c(ccc2)C
InChI:   InChI=1/C19H18N2O3/c1-12-3-2-4-14-8-15(19(22)21-18(12)14)10-20-9-13-5-6-16-17(7-13)24-11-23-16/h2-8,20H,9-11H2,1H3,(H,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.372 g/mol  logS: -3.8508  SlogP: 2.08922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552102  Sterimol/B1: 2.04865  Sterimol/B2: 3.77543  Sterimol/B3: 4.07446
  Sterimol/B4: 6.7941  Sterimol/L: 18.2474 
 
 Surface and Volume Properties
  Accessible surface: 582.81  Positive charged surface: 385.263  Negative charged surface: 197.547  Volume: 312.625
  Hydrophobic surface: 456.156  Hydrophilic surface: 126.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03093507
PUBCHEM-ZINC04132789