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AURORAFEINCHEMIE-ZINC03678452

 MMsINC code: MMs00456524
Type: Ionized
Formula: C20H21N2O3+
SMILES:   O(C)c1cc(ccc1)C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C20H20N2O3/c1-24-13-7-5-6-12(10-13)18-19-15(11-17(22-18)20(23)25-2)14-8-3-4-9-16(14)21-19/h3-10,17-18,21-22H,11H2,1-2H3/p+1/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.399 g/mol  logS: -3.95413  SlogP: 2.02247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124258  Sterimol/B1: 2.62466  Sterimol/B2: 4.9524  Sterimol/B3: 6.02849
  Sterimol/B4: 6.6314  Sterimol/L: 15.1618 
 
 Surface and Volume Properties
  Accessible surface: 604.513  Positive charged surface: 428.724  Negative charged surface: 170.198  Volume: 330.75
  Hydrophobic surface: 523.63  Hydrophilic surface: 80.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00456523
AURORAFEINCHEMIE-ZINC03678452