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ASINEX-ZINC04910441

 MMsINC code: MMs00403524
Type: Ionized
Formula: C14H21N2O3+
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)NC1CC[NH2+]CC1
InChI:   InChI=1/C14H20N2O3/c1-18-12-7-10(8-13(9-12)19-2)14(17)16-11-3-5-15-6-4-11/h7-9,11,15H,3-6H2,1-2H3,(H,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.333 g/mol  logS: -1.9267  SlogP: 0.1594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544735  Sterimol/B1: 2.44105  Sterimol/B2: 3.5413  Sterimol/B3: 3.90096
  Sterimol/B4: 7.48897  Sterimol/L: 15.4117 
 
 Surface and Volume Properties
  Accessible surface: 526.387  Positive charged surface: 441.047  Negative charged surface: 85.34  Volume: 268.625
  Hydrophobic surface: 413.899  Hydrophilic surface: 112.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00403523
ASINEX-ZINC04910441