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PUBCHEM-ZINC06117825

 MMsINC code: MMs03546874
Type: Ionized
Formula: C20H19N2O3+
SMILES:   O=C1C2=C(N(CC[NH2+]CCO)C(=O)c3c2cccc3)c2c1cccc2
InChI:   InChI=1/C20H18N2O3/c23-12-10-21-9-11-22-18-14-6-2-3-7-15(14)19(24)17(18)13-5-1-4-8-16(13)20(22)25/h1-8,21,23H,9-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.383 g/mol  logS: -3.89004  SlogP: 0.7627  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0390249  Sterimol/B1: 2.92281  Sterimol/B2: 3.45641  Sterimol/B3: 3.70522
  Sterimol/B4: 9.00002  Sterimol/L: 15.6769 
 
 Surface and Volume Properties
  Accessible surface: 569.816  Positive charged surface: 375.394  Negative charged surface: 194.422  Volume: 321.75
  Hydrophobic surface: 431.676  Hydrophilic surface: 138.14
 
 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:


MMs03546873
PUBCHEM-ZINC06117825