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IBS-ZINC00211979

 MMsINC code: MMs01732724
Type: Ionized
Formula: C19H21N2O2+
SMILES:   O(CC)c1cc(ccc1O)C1[NH2+]CCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C19H20N2O2/c1-2-23-17-11-12(7-8-16(17)22)18-19-14(9-10-20-18)13-5-3-4-6-15(13)21-19/h3-8,11,18,20-22H,2,9-10H2,1H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.389 g/mol  logS: -3.51122  SlogP: 2.57657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115793  Sterimol/B1: 2.50926  Sterimol/B2: 4.6026  Sterimol/B3: 6.1385
  Sterimol/B4: 6.49411  Sterimol/L: 16.6978 
 
 Surface and Volume Properties
  Accessible surface: 575.081  Positive charged surface: 401.399  Negative charged surface: 168.26  Volume: 310.75
  Hydrophobic surface: 454.907  Hydrophilic surface: 120.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01732723
IBS-ZINC00211979