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ASINEX-ZINC02476749

 MMsINC code: MMs00272514
Type: Ionized
Formula: C19H26NO5+
SMILES:   O(C)c1cc(OC)c(OC)cc1C[NH2+]Cc1cc(OC)c(OC)cc1
InChI:   InChI=1/C19H25NO5/c1-21-15-7-6-13(8-17(15)23-3)11-20-12-14-9-18(24-4)19(25-5)10-16(14)22-2/h6-10,20H,11-12H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.419 g/mol  logS: -3.12079  SlogP: 2.526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941699  Sterimol/B1: 2.34761  Sterimol/B2: 4.07512  Sterimol/B3: 5.81073
  Sterimol/B4: 6.11758  Sterimol/L: 17.4982 
 
 Surface and Volume Properties
  Accessible surface: 653.274  Positive charged surface: 565.93  Negative charged surface: 87.3437  Volume: 351.125
  Hydrophobic surface: 602.308  Hydrophilic surface: 50.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00272513
ASINEX-ZINC02476749