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NCID-ZINC01625716

 MMsINC code: MMs02272351
Type: Ionized
Formula: C19H22NO4+
SMILES:   O1c2c(CC3[NH2+]CCc4c3c1c(OC)cc4)ccc(OC)c2OC
InChI:   InChI=1/C19H21NO4/c1-21-14-6-4-11-8-9-20-13-10-12-5-7-15(22-2)19(23-3)17(12)24-18(14)16(11)13/h4-7,13,20H,8-10H2,1-3H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.388 g/mol  logS: -3.40258  SlogP: 2.31684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579136  Sterimol/B1: 1.99497  Sterimol/B2: 2.92861  Sterimol/B3: 3.25686
  Sterimol/B4: 9.18014  Sterimol/L: 14.9621 
 
 Surface and Volume Properties
  Accessible surface: 545.573  Positive charged surface: 448.653  Negative charged surface: 96.9203  Volume: 320.125
  Hydrophobic surface: 491.109  Hydrophilic surface: 54.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02272350
NCID-ZINC01625716