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ASINEX-ZINC04552789

 MMsINC code: MMs00351707
Type: Ionized
Formula: C19H29N2O3+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCC(CC1)C(=O)N(CCCC)C
InChI:   InChI=1/C19H28N2O3/c1-3-4-9-20(2)19(22)16-7-10-21(11-8-16)13-15-5-6-17-18(12-15)24-14-23-17/h5-6,12,16H,3-4,7-11,13-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.452 g/mol  logS: -2.60668  SlogP: 1.7351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807019  Sterimol/B1: 2.66161  Sterimol/B2: 3.5415  Sterimol/B3: 4.38025
  Sterimol/B4: 7.95217  Sterimol/L: 17.7135 
 
 Surface and Volume Properties
  Accessible surface: 632.591  Positive charged surface: 497.085  Negative charged surface: 135.506  Volume: 347.125
  Hydrophobic surface: 511.953  Hydrophilic surface: 120.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00351706
ASINEX-ZINC04552789